3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile

C17H14N4O — CID 135537132

IUPAC3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile
SMILESN#Cc1cccc(C2C3=C(CCCC3=O)Nc3ccnn32)c1
InChIInChI=1S/C17H14N4O/c18-10-11-3-1-4-12(9-11)17-16-13(5-2-6-14(16)22)20-15-7-8-19-21(15)17/h1,3-4,7-9,17,20H,2,5-6H2
InChIKeyFKDFWFBNJLHXSO-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.78
Rot. Bonds1

About 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile

3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile (PubChem CID 135537132) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile
PubChem CID135537132
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile
SMILESN#Cc1cccc(C2C3=C(CCCC3=O)Nc3ccnn32)c1
InChIInChI=1S/C17H14N4O/c18-10-11-3-1-4-12(9-11)17-16-13(5-2-6-14(16)22)20-15-7-8-19-21(15)17/h1,3-4,7-9,17,20H,2,5-6H2
InChIKeyFKDFWFBNJLHXSO-UHFFFAOYSA-N
XLogP2.78
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
CID 135418171
4-[2-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
CID 135798929
(4S)-4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58606491
9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5060101
9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658792
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
4-(3-cyanophenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-quinoline-3-carboxylic acid
CID 11405842
9-phenyl-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135600732
(9S)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694104
methyl 9-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135632986
4-[(9R)-2-benzylsulfanyl-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
CID 136802968
2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906

Frequently Asked Questions

What is the IUPAC name of 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile?
The IUPAC name of 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile (CID 135537132) is 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile.
What is the SMILES notation for 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile?
The canonical SMILES for 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile is N#Cc1cccc(C2C3=C(CCCC3=O)Nc3ccnn32)c1.
What is the InChIKey of 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile?
The InChIKey is FKDFWFBNJLHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-11-3-1-4-12(9-11)17-16-13(5-2-6-14(16)22)20-15-7-8-19-21(15)17/h1,3-4,7-9,17,20H,2,5-6H2.
What are the key properties of 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile?
3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl)benzonitrile is sourced from PubChem (CID 135537132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).