4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide

C19H16BrClN4O — CID 5499672

IUPAC4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCc1ccccc1/C=N\NC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H16BrClN4O/c1-13-4-2-3-5-15(13)10-22-23-19(26)18-17(20)12-25(24-18)11-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,23,26)/b22-10-
InChIKeyGCHPFKPDLBWDPU-YVNNLAQVSA-N
MW431.72 g/mol
LogP4.42
Rot. Bonds5

About 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 5499672) has the molecular formula C19H16BrClN4O and a molecular weight of 431.72 g/mol. Its IUPAC name is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID5499672
Molecular FormulaC19H16BrClN4O
Molecular Weight431.72 g/mol
Exact Mass430.02
IUPAC Name4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCc1ccccc1/C=N\NC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H16BrClN4O/c1-13-4-2-3-5-15(13)10-22-23-19(26)18-17(20)12-25(24-18)11-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,23,26)/b22-10-
InChIKeyGCHPFKPDLBWDPU-YVNNLAQVSA-N
XLogP4.42
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
4-bromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499973
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide
CID 6343388
4-bromo-N-[(3-chlorophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 1271971
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1383048
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
4-bromo-1-[(4-nitrophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273738

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide (CID 5499672) is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide is Cc1ccccc1/C=N\NC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is GCHPFKPDLBWDPU-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H16BrClN4O/c1-13-4-2-3-5-15(13)10-22-23-19(26)18-17(20)12-25(24-18)11-14-6-8-16(21)9-7-14/h2-10,12H,11H2,1H3,(H,23,26)/b22-10-.
What are the key properties of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 431.72 g/mol, XLogP of 4.42, 5 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)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5499672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).