1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide

C21H19BrN4O — CID 1271999

IUPAC1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
SMILESCC(C=Cc1ccccc1)=NNC(=O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H19BrN4O/c1-16(7-8-17-5-3-2-4-6-17)23-24-21(27)20-13-14-26(25-20)15-18-9-11-19(22)12-10-18/h2-14H,15H2,1H3,(H,24,27)
InChIKeyIVCFASHCDUYGPJ-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.51
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide (PubChem CID 1271999) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
PubChem CID1271999
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC Name1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide
SMILESCC(C=Cc1ccccc1)=NNC(=O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C21H19BrN4O/c1-16(7-8-17-5-3-2-4-6-17)23-24-21(27)20-13-14-26(25-20)15-18-9-11-19(22)12-10-18/h2-14H,15H2,1H3,(H,24,27)
InChIKeyIVCFASHCDUYGPJ-UHFFFAOYSA-N
XLogP4.51
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.51
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-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]pyrazole-3-carboxamide
CID 6343388
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
1-[(4-bromophenyl)methyl]-N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
CID 40822119
1-[(4-bromophenyl)methyl]-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]pyrazole-3-carboxamide
CID 1273660
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide (CID 1271999) is 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide is CC(C=Cc1ccccc1)=NNC(=O)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide?
The InChIKey is IVCFASHCDUYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-16(7-8-17-5-3-2-4-6-17)23-24-21(27)20-13-14-26(25-20)15-18-9-11-19(22)12-10-18/h2-14H,15H2,1H3,(H,24,27).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide has a molecular weight of 423.31 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-(4-phenylbut-3-en-2-ylideneamino)pyrazole-3-carboxamide is sourced from PubChem (CID 1271999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).