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

C29H26ClFN4O3 — CID 154055989

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

3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055989) has the molecular formula C29H26ClFN4O3 and a molecular weight of 533.00 g/mol. Its IUPAC name is 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154055989
• Molecular Formula: C29H26ClFN4O3
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.17
• IUPAC Name: 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CCCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H26ClFN4O3/c30-21-11-9-19(10-12-21)28(37)33-22-13-14-23(27(36)15-22)25-16-26(18-5-1-2-6-18)35(34-25)29(38)32-17-20-7-3-4-8-24(20)31/h3-4,7-16,18,36H,1-2,5-6,17H2,(H,32,38)(H,33,37)
• InChIKey: OUJDWSMTTFDFMJ-UHFFFAOYSA-N
• XLogP: 6.72
• 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	533.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 154055989) is 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

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

The canonical SMILES for 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CCCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1ccc(Cl)cc1.

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

The InChIKey is OUJDWSMTTFDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3/c30-21-11-9-19(10-12-21)28(37)33-22-13-14-23(27(36)15-22)25-16-26(18-5-1-2-6-18)35(34-25)29(38)32-17-20-7-3-4-8-24(20)31/h3-4,7-16,18,36H,1-2,5-6,17H2,(H,32,38)(H,33,37).

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

3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 533.00 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).