4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

C22H20BrClN6O2 — CID 11214480

About 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 11214480) has the molecular formula C22H20BrClN6O2 and a molecular weight of 515.80 g/mol. Its IUPAC name is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 11214480
• Molecular Formula: C22H20BrClN6O2
• Molecular Weight: 515.80 g/mol
• Exact Mass: 514.05
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl
• InChI: InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31)
• InChIKey: IHXOBVVDFCDBEC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 111.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.80
LogP ≤ 5	4.26
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-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide (CID 11214480) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl.

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

The InChIKey is IHXOBVVDFCDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31).

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 515.80 g/mol, XLogP of 4.26, 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-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 11214480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).