5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

C20H16F3N3O3 — CID 154636998

IUPAC5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-2-6-14(7-3-12)18(27)24-17-10-16(19(28)29)25-26(17)11-13-4-8-15(9-5-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
InChIKeyRYFIASSCTBLGCG-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.21
Rot. Bonds5

About 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid

5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 154636998) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID154636998
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-2-6-14(7-3-12)18(27)24-17-10-16(19(28)29)25-26(17)11-13-4-8-15(9-5-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
InChIKeyRYFIASSCTBLGCG-UHFFFAOYSA-N
XLogP4.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid (CID 154636998) is 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is RYFIASSCTBLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-12-2-6-14(7-3-12)18(27)24-17-10-16(19(28)29)25-26(17)11-13-4-8-15(9-5-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid?
5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 403.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 154636998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).