3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide

C30H29ClN4O3 — CID 154055018

About 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide

3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055018) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154055018
• Molecular Formula: C30H29ClN4O3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
• SMILES: Cc1cccc(CNC(=O)n2nc(-c3cc(NC(=O)c4ccc(Cl)cc4)ccc3O)cc2C2CCCC2)c1
• InChI: InChI=1S/C30H29ClN4O3/c1-19-5-4-6-20(15-19)18-32-30(38)35-27(21-7-2-3-8-21)17-26(34-35)25-16-24(13-14-28(25)36)33-29(37)22-9-11-23(31)12-10-22/h4-6,9-17,21,36H,2-3,7-8,18H2,1H3,(H,32,38)(H,33,37)
• InChIKey: YXUHPDBJDZKLSZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide (CID 154055018) is 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide is Cc1cccc(CNC(=O)n2nc(-c3cc(NC(=O)c4ccc(Cl)cc4)ccc3O)cc2C2CCCC2)c1.

What is the InChIKey of 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is YXUHPDBJDZKLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-19-5-4-6-20(15-19)18-32-30(38)35-27(21-7-2-3-8-21)17-26(34-35)25-16-24(13-14-28(25)36)33-29(37)22-9-11-23(31)12-10-22/h4-6,9-17,21,36H,2-3,7-8,18H2,1H3,(H,32,38)(H,33,37).

What are the key properties of 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 6.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).