4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide

C30H29BrClN5O3 — CID 166345614

About 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide

4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide (PubChem CID 166345614) has the molecular formula C30H29BrClN5O3 and a molecular weight of 622.95 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide
• PubChem CID: 166345614
• Molecular Formula: C30H29BrClN5O3
• Molecular Weight: 622.95 g/mol
• Exact Mass: 621.11
• IUPAC Name: 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide
• SMILES: Cc1c(NC(=O)c2cccc(NC(=O)N3CCC(c4ccc(Br)cc4Cl)CC3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H29BrClN5O3/c1-19-27(29(39)37(35(19)2)24-9-4-3-5-10-24)34-28(38)21-7-6-8-23(17-21)33-30(40)36-15-13-20(14-16-36)25-12-11-22(31)18-26(25)32/h3-12,17-18,20H,13-16H2,1-2H3,(H,33,40)(H,34,38)
• InChIKey: FVVLIVTWMDBHSW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 88.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.95
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The IUPAC name of 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide (CID 166345614) is 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide is Cc1c(NC(=O)c2cccc(NC(=O)N3CCC(c4ccc(Br)cc4Cl)CC3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

The InChIKey is FVVLIVTWMDBHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClN5O3/c1-19-27(29(39)37(35(19)2)24-9-4-3-5-10-24)34-28(38)21-7-6-8-23(17-21)33-30(40)36-15-13-20(14-16-36)25-12-11-22(31)18-26(25)32/h3-12,17-18,20H,13-16H2,1-2H3,(H,33,40)(H,34,38).

What are the key properties of 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide?

4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide has a molecular weight of 622.95 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-2-chlorophenyl)-N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 166345614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).