3-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

ID: ALA2269079

Cas Number: 173841-02-6

PubChem CID: 18970459

Product Number: C174971, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H5ClN2O2

Molecular Weight: 160.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(Cl)cc1C(=O)O

Standard InChI:  InChI=1S/C5H5ClN2O2/c1-8-3(5(9)10)2-4(6)7-8/h2H,1H3,(H,9,10)

Standard InChI Key:  CSKGTUGORXMNNS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.5497   -3.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -3.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -3.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -4.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -2.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.6777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1  6  1  0
  7  8  1  0
  7  9  2  0
  2  7  1  0
  4 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269079

   3-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 160.56

Molecular Weight (Monoisotopic): 160.0040

AlogP: 0.77

#Rotatable Bonds: 1

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.25

CX Basic pKa: ┄

CX LogP: 0.80

CX LogD: -2.63

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.66

Np Likeness Score: -1.24

References

1. Yasuda M, Nishioka M, Nakashita H, Yamaguchi I, Yoshida S..  (2003)  Pyrazolecarboxylic acid derivative induces systemic acquired resistance in tobacco.,  67  (12): [PMID:14730140] [10.1271/bbb.67.2614]

2. NISHIOKA M, NAKASHITA H, SUZUKI H, AKIYAMA S, YOSHIDA S, YAMAGUCHI I.  (2003)  Induction of Resistance against Rice Blast Disease by a Novel Class of Plant Activator, Pyrazolecarboxylic Acid Derivatives,  28  (4): [10.1584/jpestics.28.416]

3. Nishioka M, Nakashita H, Yasuda M, Yoshida S, Yamaguchi I.  (2005)  Induction of Resistance against Rice Bacterial Leaf Blight by 3-Chloro-1-methyl-1H-pyrazole-5-carboxylic Acid,  30  (1): [10.1584/jpestics.30.47]

Source

Source(1):

• Scientific Literature