5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C27H31ClN4O2 — CID 52713102

About 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 52713102) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• PubChem CID: 52713102
• Molecular Formula: C27H31ClN4O2
• Molecular Weight: 479.02 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
• SMILES: Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)c2Cl)cc1
• InChI: InChI=1S/C27H31ClN4O2/c1-18-9-11-20(12-10-18)17-32-25(28)24(19(2)30-32)26(33)29-22-15-13-21(14-16-22)27(34)31(3)23-7-5-4-6-8-23/h9-16,23H,4-8,17H2,1-3H3,(H,29,33)
• InChIKey: IPZMSVSTVRMYLS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The IUPAC name of 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 52713102) is 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccc(C(=O)N(C)C4CCCCC4)cc3)c2Cl)cc1.

What is the InChIKey of 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

The InChIKey is IPZMSVSTVRMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-18-9-11-20(12-10-18)17-32-25(28)24(19(2)30-32)26(33)29-22-15-13-21(14-16-22)27(34)31(3)23-7-5-4-6-8-23/h9-16,23H,4-8,17H2,1-3H3,(H,29,33).

What are the key properties of 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?

5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 479.02 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 52713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).