4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

C24H26BrClN6O2 — CID 23630918

About 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide

4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 23630918) has the molecular formula C24H26BrClN6O2 and a molecular weight of 545.87 g/mol. Its IUPAC name is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
• PubChem CID: 23630918
• Molecular Formula: C24H26BrClN6O2
• Molecular Weight: 545.87 g/mol
• Exact Mass: 544.10
• IUPAC Name: 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33)
• InChIKey: PODWRVJRDFNJLB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.87
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide (CID 23630918) is 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl.

What is the InChIKey of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?

The InChIKey is PODWRVJRDFNJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33).

What are the key properties of 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide?

4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 545.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 23630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).