4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

C19H15Br2ClN4O2 — CID 1275461

IUPAC4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H15Br2ClN4O2/c1-28-17-7-4-14(20)8-13(17)9-23-24-19(27)18-16(21)11-26(25-18)10-12-2-5-15(22)6-3-12/h2-9,11H,10H2,1H3,(H,24,27)
InChIKeyIASXNWMKKNTNNF-UHFFFAOYSA-N
MW526.62 g/mol
LogP4.88
Rot. Bonds6

About 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 1275461) has the molecular formula C19H15Br2ClN4O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID1275461
Molecular FormulaC19H15Br2ClN4O2
Molecular Weight526.62 g/mol
Exact Mass523.93
IUPAC Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESCOc1ccc(Br)cc1C=NNC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C19H15Br2ClN4O2/c1-28-17-7-4-14(20)8-13(17)9-23-24-19(27)18-16(21)11-26(25-18)10-12-2-5-15(22)6-3-12/h2-9,11H,10H2,1H3,(H,24,27)
InChIKeyIASXNWMKKNTNNF-UHFFFAOYSA-N
XLogP4.88
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
4-bromo-1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1272024
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(Z)-(2-methylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499672
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460
1-[(4-bromophenyl)methyl]-N-[(2-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1273642
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 6113383
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(4-chloroanilino)acetamide
CID 4573568
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (CID 1275461) is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is COc1ccc(Br)cc1C=NNC(=O)c1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is IASXNWMKKNTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2ClN4O2/c1-28-17-7-4-14(20)8-13(17)9-23-24-19(27)18-16(21)11-26(25-18)10-12-2-5-15(22)6-3-12/h2-9,11H,10H2,1H3,(H,24,27).
What are the key properties of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1275461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).