4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile

C20H13N5O — CID 118860759

IUPAC4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccn[nH]2)cc1
InChIInChI=1S/C20H13N5O/c21-13-15-7-5-14(6-8-15)9-10-18-23-17-4-2-1-3-16(17)20(26)25(18)19-11-12-22-24-19/h1-12H,(H,22,24)/b10-9+
InChIKeyRYXAKKDZEIAQQH-MDZDMXLPSA-N
MW339.36 g/mol
LogP3.15
Rot. Bonds3

About 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile

4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile (PubChem CID 118860759) has the molecular formula C20H13N5O and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile
PubChem CID118860759
Molecular FormulaC20H13N5O
Molecular Weight339.36 g/mol
Exact Mass339.11
IUPAC Name4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccn[nH]2)cc1
InChIInChI=1S/C20H13N5O/c21-13-15-7-5-14(6-8-15)9-10-18-23-17-4-2-1-3-16(17)20(26)25(18)19-11-12-22-24-19/h1-12H,(H,22,24)/b10-9+
InChIKeyRYXAKKDZEIAQQH-MDZDMXLPSA-N
XLogP3.15
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile (CID 118860759) is 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccn[nH]2)cc1.
What is the InChIKey of 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile?
The InChIKey is RYXAKKDZEIAQQH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H13N5O/c21-13-15-7-5-14(6-8-15)9-10-18-23-17-4-2-1-3-16(17)20(26)25(18)19-11-12-22-24-19/h1-12H,(H,22,24)/b10-9+.
What are the key properties of 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile?
4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile has a molecular weight of 339.36 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 118860759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).