9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

C19H18N4O3 — CID 135658914

IUPAC9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)c1OC
InChIInChI=1S/C19H18N4O3/c1-25-15-8-3-5-12(18(15)26-2)17-16-13(6-4-7-14(16)24)22-19-11(9-20)10-21-23(17)19/h3,5,8,10,17,22H,4,6-7H2,1-2H3
InChIKeyHSYNTKUPXGEALI-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.79
Rot. Bonds3

About 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135658914) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135658914
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1cccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)c1OC
InChIInChI=1S/C19H18N4O3/c1-25-15-8-3-5-12(18(15)26-2)17-16-13(6-4-7-14(16)24)22-19-11(9-20)10-21-23(17)19/h3,5,8,10,17,22H,4,6-7H2,1-2H3
InChIKeyHSYNTKUPXGEALI-UHFFFAOYSA-N
XLogP2.79
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658852
9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658792
9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658810
9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685889
9-(2,3-dimethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135768814
9-(2,3-dimethoxyphenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4889747
(9S)-9-(2-methoxyphenyl)-8-oxo-N-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868166
(9S)-9-(2,3-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803124
9-(2,3-dimethoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160644
methyl 8-oxo-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3235610
9-[2-(difluoromethoxy)-3-methoxyphenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135936430
(9R)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 734969

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135658914) is 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is COc1cccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)c1OC.
What is the InChIKey of 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is HSYNTKUPXGEALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-25-15-8-3-5-12(18(15)26-2)17-16-13(6-4-7-14(16)24)22-19-11(9-20)10-21-23(17)19/h3,5,8,10,17,22H,4,6-7H2,1-2H3.
What are the key properties of 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 350.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135658914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).