1-[4-benzoyl-1-(4-methylphenyl)-1H-pyrazol-3-yl]-3-dimethylamino-propenone

ID: ALA1077055

PubChem CID: 45277583

Max Phase: Preclinical

Molecular Formula: C22H21N3O2

Molecular Weight: 359.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(C(=O)c3ccccc3)c(C(=O)/C=C/N(C)C)n2)cc1

Standard InChI:  InChI=1S/C22H21N3O2/c1-16-9-11-18(12-10-16)25-15-19(22(27)17-7-5-4-6-8-17)21(23-25)20(26)13-14-24(2)3/h4-15H,1-3H3/b14-13+

Standard InChI Key:  OBOUPYGNURLONI-BUHFOSPRSA-N

Molfile:  

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    4.4249  -19.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828  -19.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538  -19.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825  -19.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403  -18.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8877  -19.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105  -19.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8734  -18.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082  -19.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307  -17.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005  -18.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352  -19.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276  -18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775  -19.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787  -23.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1077055

   (E)-1-[4-benzoyl-1-(4-methylphenyl)pyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

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: 359.43

Molecular Weight (Monoisotopic): 359.1634

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.25

References

1. Riyadh SM, Farghaly TA, Abdallah MA, Abdalla MM, Abd El-Aziz MR..  (2010)  New pyrazoles incorporating pyrazolylpyrazole moiety: synthesis, anti-HCV and antitumor activity.,  45  (3): [PMID:20022411] [10.1016/j.ejmech.2009.11.050]

Source

Source(1):

• Scientific Literature