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

C27H22ClFN4O3 — CID 135416052

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

3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 135416052) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 135416052
• Molecular Formula: C27H22ClFN4O3
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.14
• IUPAC Name: 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1ccccc1Cl
• InChI: InChI=1S/C27H22ClFN4O3/c28-22-4-2-1-3-20(22)26(35)31-19-11-12-21(25(34)13-19)23-14-24(17-7-8-17)33(32-23)27(36)30-15-16-5-9-18(29)10-6-16/h1-6,9-14,17,34H,7-8,15H2,(H,30,36)(H,31,35)
• InChIKey: VAHQBXRQCIAJLV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 135416052) is 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

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

The canonical SMILES for 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1ccccc1Cl.

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

The InChIKey is VAHQBXRQCIAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-22-4-2-1-3-20(22)26(35)31-19-11-12-21(25(34)13-19)23-14-24(17-7-8-17)33(32-23)27(36)30-15-16-5-9-18(29)10-6-16/h1-6,9-14,17,34H,7-8,15H2,(H,30,36)(H,31,35).

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

3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 504.95 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 135416052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).