4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid

C31H33N3O3 — CID 141412468

IUPAC4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H33N3O3/c1-19(2)21-9-11-22(12-10-21)28-26(32-29(35)23-13-15-24(16-14-23)31(4,5)6)27(30(36)37)33-34(28)25-17-7-20(3)8-18-25/h7-19H,1-6H3,(H,32,35)(H,36,37)
InChIKeyBFUUMQKRUAUFKW-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.22
Rot. Bonds6

About 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid

4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid (PubChem CID 141412468) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
PubChem CID141412468
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H33N3O3/c1-19(2)21-9-11-22(12-10-21)28-26(32-29(35)23-13-15-24(16-14-23)31(4,5)6)27(30(36)37)33-34(28)25-17-7-20(3)8-18-25/h7-19H,1-6H3,(H,32,35)(H,36,37)
InChIKeyBFUUMQKRUAUFKW-UHFFFAOYSA-N
XLogP7.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid (CID 141412468) is 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is BFUUMQKRUAUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-19(2)21-9-11-22(12-10-21)28-26(32-29(35)23-13-15-24(16-14-23)31(4,5)6)27(30(36)37)33-34(28)25-17-7-20(3)8-18-25/h7-19H,1-6H3,(H,32,35)(H,36,37).
What are the key properties of 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid?
4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylbenzoyl)amino]-1-(4-methylphenyl)-5-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 141412468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).