4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide

C21H18BrClN4O — CID 6343388

About 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide

4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide (PubChem CID 6343388) has the molecular formula C21H18BrClN4O and a molecular weight of 457.76 g/mol. Its IUPAC name is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide
• PubChem CID: 6343388
• Molecular Formula: C21H18BrClN4O
• Molecular Weight: 457.76 g/mol
• Exact Mass: 456.04
• IUPAC Name: 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide
• SMILES: CC(/C=C/c1ccccc1)=N/NC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br
• InChI: InChI=1S/C21H18BrClN4O/c1-15(7-8-16-5-3-2-4-6-16)24-25-21(28)20-19(22)14-27(26-20)13-17-9-11-18(23)12-10-17/h2-12,14H,13H2,1H3,(H,25,28)/b8-7+,24-15-
• InChIKey: KCOQNAGACPOTJW-JXMKQCPDSA-N
• XLogP: 5.17
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide (CID 6343388) is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide is CC(/C=C/c1ccccc1)=N/NC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br.

What is the InChIKey of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide?

The InChIKey is KCOQNAGACPOTJW-JXMKQCPDSA-N. The full InChI is InChI=1S/C21H18BrClN4O/c1-15(7-8-16-5-3-2-4-6-16)24-25-21(28)20-19(22)14-27(26-20)13-17-9-11-18(23)12-10-17/h2-12,14H,13H2,1H3,(H,25,28)/b8-7+,24-15-.

What are the key properties of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide?

4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide has a molecular weight of 457.76 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 6343388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).