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5-Chloro-1-(4-chloro-5-difluoromethoxy-2-fluorophenyl)-3,4-tetramethylenepyrazole ID: ALA2272820
Cas Number: 106969-03-3
PubChem CID: 184764
Max Phase: Preclinical
Molecular Formula: C14H11Cl2F3N2O
Molecular Weight: 351.15
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Fc1cc(Cl)c(OC(F)F)cc1-n1nc2c(c1Cl)CCCC2
Standard InChI: InChI=1S/C14H11Cl2F3N2O/c15-8-5-9(17)11(6-12(8)22-14(18)19)21-13(16)7-3-1-2-4-10(7)20-21/h5-6,14H,1-4H2
Standard InChI Key: UWGJTVNYZLNXLL-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
3.2151 -13.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 -14.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -15.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -13.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 -13.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -14.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4097 -14.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8871 -14.3233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -13.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6506 -12.8855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7009 -14.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1128 -15.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9292 -15.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3347 -14.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9178 -13.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -13.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 -12.9070 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1519 -14.3058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3414 -15.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9364 -16.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3486 -17.1429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1192 -16.4415 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 4 1 0
2 3 1 0
3 6 1 0
5 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 5 2 0
9 10 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
8 11 1 0
16 17 1 0
14 18 1 0
13 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 351.15Molecular Weight (Monoisotopic): 350.0201AlogP: 4.80#Rotatable Bonds: 3Polar Surface Area: 27.05Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 1.75CX LogP: 5.22CX LogD: 5.22Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -1.89
References 1. KOHNO H, OGINO C, IIDA T, TAKASUKA S, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of Pyrazoles, 20 (2): [10.1584/jpestics.20.137 ]