N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

C32H25N7O — CID 162647970

IUPACN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C32H25N7O/c1-23-15-17-25(18-16-23)31-27(21-38(36-31)28-12-6-3-7-13-28)20-33-35-32(40)26-11-8-14-29(19-26)39-22-30(34-37-39)24-9-4-2-5-10-24/h2-22H,1H3,(H,35,40)/b33-20+
InChIKeyZYQBWFZYJGKGGA-FMFFXOCNSA-N
MW523.60 g/mol
LogP5.86
Rot. Bonds7

About N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide

N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (PubChem CID 162647970) has the molecular formula C32H25N7O and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
PubChem CID162647970
Molecular FormulaC32H25N7O
Molecular Weight523.60 g/mol
Exact Mass523.21
IUPAC NameN-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1
InChIInChI=1S/C32H25N7O/c1-23-15-17-25(18-16-23)31-27(21-38(36-31)28-12-6-3-7-13-28)20-33-35-32(40)26-11-8-14-29(19-26)39-22-30(34-37-39)24-9-4-2-5-10-24/h2-22H,1H3,(H,35,40)/b33-20+
InChIKeyZYQBWFZYJGKGGA-FMFFXOCNSA-N
XLogP5.86
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-amino-5-phenylphenyl)-4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
CID 25158261
4-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 6258408
N-(1-benzyl-1H-pyrazol-4-yl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 73292576
N-(1-benzylpyrazol-4-yl)-6-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 90036766
hCB1 Inhibitor, 2{1,1,7}
CID 57333229
N-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzamide
CID 2104088
N-(1,3-diphenyl-1H-pyrazol-4-yl)benzamide
CID 2110831
3-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
CID 3568798
N'-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 5343000
N'-[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]isonicotinohydrazide
CID 6895208
N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6899063
N-[(E)-hexan-2-ylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 9642847

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The IUPAC name of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide (CID 162647970) is N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1.
What is the InChIKey of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
The InChIKey is ZYQBWFZYJGKGGA-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H25N7O/c1-23-15-17-25(18-16-23)31-27(21-38(36-31)28-12-6-3-7-13-28)20-33-35-32(40)26-11-8-14-29(19-26)39-22-30(34-37-39)24-9-4-2-5-10-24/h2-22H,1H3,(H,35,40)/b33-20+.
What are the key properties of N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide?
N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide has a molecular weight of 523.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-(4-phenyltriazol-1-yl)benzamide is sourced from PubChem (CID 162647970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).