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

C24H26BrClN6O2 — CID 142965903

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

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane (PubChem CID 142965903) has the molecular formula C24H26BrClN6O2 and a molecular weight of 545.87 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;ethane.

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;ethane
• PubChem CID: 142965903
• Molecular Formula: C24H26BrClN6O2
• Molecular Weight: 545.87 g/mol
• Exact Mass: 544.10
• IUPAC Name: 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane
• SMILES: CC.O=C(Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl
• InChI: InChI=1S/C22H20BrClN6O2.C2H6/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;1-2/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31);1-2H3
• InChIKey: DXQFPNONOFMKQJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 111.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.87
LogP ≤ 5	5.29
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;ethane?

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;ethane (CID 142965903) is 4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane.

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;ethane?

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;ethane is CC.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;ethane?

The InChIKey is DXQFPNONOFMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN6O2.C2H6/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;1-2/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31);1-2H3.

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;ethane?

4-bromo-3-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-5-carboxamide;ethane has a molecular weight of 545.87 g/mol, XLogP of 5.29, 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;ethane is sourced from PubChem (CID 142965903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).