2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide

C29H22N6O2 — CID 135602695

IUPAC2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C29H22N6O2/c1-19-8-7-11-23(14-19)31-26(36)18-35-17-22(27(34-35)20-9-3-2-4-10-20)15-21(16-30)28-32-25-13-6-5-12-24(25)29(37)33-28/h2-15,17H,18H2,1H3,(H,31,36)(H,32,33,37)/b21-15+
InChIKeyZCFALBZSYDRDNS-RCCKNPSSSA-N
MW486.54 g/mol
LogP4.80
Rot. Bonds6

About 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide

2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 135602695) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID135602695
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C29H22N6O2/c1-19-8-7-11-23(14-19)31-26(36)18-35-17-22(27(34-35)20-9-3-2-4-10-20)15-21(16-30)28-32-25-13-6-5-12-24(25)29(37)33-28/h2-15,17H,18H2,1H3,(H,31,36)(H,32,33,37)/b21-15+
InChIKeyZCFALBZSYDRDNS-RCCKNPSSSA-N
XLogP4.80
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708
(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650152
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 135602659
(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135534095
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 135602751
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 135534124
3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525981
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135461514
acetic acid;2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enenitrile
CID 171155146
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide (CID 135602695) is 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2cc(/C=C(\C#N)c3nc4ccccc4c(=O)[nH]3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is ZCFALBZSYDRDNS-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-19-8-7-11-23(14-19)31-26(36)18-35-17-22(27(34-35)20-9-3-2-4-10-20)15-21(16-30)28-32-25-13-6-5-12-24(25)29(37)33-28/h2-15,17H,18H2,1H3,(H,31,36)(H,32,33,37)/b21-15+.
What are the key properties of 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 486.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-3-phenylpyrazol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135602695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).