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

C23H30BrClN6O2 — CID 91298386

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 91298386) has the molecular formula C23H30BrClN6O2 and a molecular weight of 537.89 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 91298386
• Molecular Formula: C23H30BrClN6O2
• Molecular Weight: 537.89 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)NCCN2CCC(C3CCNCC3)CC2)c1Br)c1ccccc1Cl
• InChI: InChI=1S/C23H30BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-11-14-31-12-7-16(8-13-31)15-5-9-26-10-6-15/h1-4,15-16,26H,5-14H2,(H,27,33)(H2,28,29,30,32)
• InChIKey: GDFREZASABHMHV-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.89
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 91298386) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NCCN2CCC(C3CCNCC3)CC2)c1Br)c1ccccc1Cl.

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

The InChIKey is GDFREZASABHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-11-14-31-12-7-16(8-13-31)15-5-9-26-10-6-15/h1-4,15-16,26H,5-14H2,(H,27,33)(H2,28,29,30,32).

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 537.89 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91298386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).