(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

C20H13N5O — CID 135782234

IUPAC(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H13N5O/c21-11-14(19-23-17-9-5-4-8-16(17)20(26)24-19)10-15-12-22-25-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,22,25)(H,23,24,26)/b14-10+
InChIKeyLSKPYHGOERCRKL-GXDHUFHOSA-N
MW339.36 g/mol
LogP3.38
Rot. Bonds3

About (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 135782234) has the molecular formula C20H13N5O and a molecular weight of 339.36 g/mol. Its IUPAC name is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
PubChem CID135782234
Molecular FormulaC20H13N5O
Molecular Weight339.36 g/mol
Exact Mass339.11
IUPAC Name(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H13N5O/c21-11-14(19-23-17-9-5-4-8-16(17)20(26)24-19)10-15-12-22-25-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,22,25)(H,23,24,26)/b14-10+
InChIKeyLSKPYHGOERCRKL-GXDHUFHOSA-N
XLogP3.38
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
(E)-3-(4-tert-butylphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135602634
(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 (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 135782234) is (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cn[nH]c1-c1ccccc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The InChIKey is LSKPYHGOERCRKL-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H13N5O/c21-11-14(19-23-17-9-5-4-8-16(17)20(26)24-19)10-15-12-22-25-18(15)13-6-2-1-3-7-13/h1-10,12H,(H,22,25)(H,23,24,26)/b14-10+.
What are the key properties of (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 339.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 135782234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).