(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C26H16N6O3 — CID 135534095

IUPAC(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H16N6O3/c27-15-18(25-28-23-9-5-4-8-22(23)26(33)29-25)14-19-16-31(20-6-2-1-3-7-20)30-24(19)17-10-12-21(13-11-17)32(34)35/h1-14,16H,(H,28,29,33)/b18-14+
InChIKeyYSIVFEYUENRNAG-NBVRZTHBSA-N
MW460.45 g/mol
LogP4.75
Rot. Bonds5

About (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135534095) has the molecular formula C26H16N6O3 and a molecular weight of 460.45 g/mol. Its IUPAC name is (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135534095
Molecular FormulaC26H16N6O3
Molecular Weight460.45 g/mol
Exact Mass460.13
IUPAC Name(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H16N6O3/c27-15-18(25-28-23-9-5-4-8-22(23)26(33)29-25)14-19-16-31(20-6-2-1-3-7-20)30-24(19)17-10-12-21(13-11-17)32(34)35/h1-14,16H,(H,28,29,33)/b18-14+
InChIKeyYSIVFEYUENRNAG-NBVRZTHBSA-N
XLogP4.75
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135461514
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 135602659
3-[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525981
(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650152
(E)-3-[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602741
acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 171154282
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135534095) is (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is YSIVFEYUENRNAG-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H16N6O3/c27-15-18(25-28-23-9-5-4-8-22(23)26(33)29-25)14-19-16-31(20-6-2-1-3-7-20)30-24(19)17-10-12-21(13-11-17)32(34)35/h1-14,16H,(H,28,29,33)/b18-14+.
What are the key properties of (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 460.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).