1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide

C21H21BrN4O3 — CID 40822119

IUPAC1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2ccn(Cc3ccc(Br)cc3)n2)c(OC)c1
InChIInChI=1S/C21H21BrN4O3/c1-14(18-9-8-17(28-2)12-20(18)29-3)23-24-21(27)19-10-11-26(25-19)13-15-4-6-16(22)7-5-15/h4-12H,13H2,1-3H3,(H,24,27)/b23-14+
InChIKeyNWHPQVDUIWCKSC-OEAKJJBVSA-N
MW457.33 g/mol
LogP3.87
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide (PubChem CID 40822119) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
PubChem CID40822119
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
SMILESCOc1ccc(/C(C)=N/NC(=O)c2ccn(Cc3ccc(Br)cc3)n2)c(OC)c1
InChIInChI=1S/C21H21BrN4O3/c1-14(18-9-8-17(28-2)12-20(18)29-3)23-24-21(27)19-10-11-26(25-19)13-15-4-6-16(22)7-5-15/h4-12H,13H2,1-3H3,(H,24,27)/b23-14+
InChIKeyNWHPQVDUIWCKSC-OEAKJJBVSA-N
XLogP3.87
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(4-bromophenyl)methyl]-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
CID 1273660
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
CID 1271999
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
2,4-dichloro-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4507808
N-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 78596498
N-[1-(4-ethylphenyl)ethylideneamino]-2,4-dimethoxybenzamide
CID 4224310
1-[(4-methoxyphenyl)methyl]-N-phenylpyrazole-3-carboxamide
CID 154079523
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19403231
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 6299283

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide (CID 40822119) is 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide is COc1ccc(/C(C)=N/NC(=O)c2ccn(Cc3ccc(Br)cc3)n2)c(OC)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide?
The InChIKey is NWHPQVDUIWCKSC-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-14(18-9-8-17(28-2)12-20(18)29-3)23-24-21(27)19-10-11-26(25-19)13-15-4-6-16(22)7-5-15/h4-12H,13H2,1-3H3,(H,24,27)/b23-14+.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide has a molecular weight of 457.33 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 40822119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).