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

C19H18N4O3 — CID 135658792

IUPAC9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc1OC
InChIInChI=1S/C19H18N4O3/c1-25-15-7-6-11(8-16(15)26-2)18-17-13(4-3-5-14(17)24)22-19-12(9-20)10-21-23(18)19/h6-8,10,18,22H,3-5H2,1-2H3
InChIKeyREISELMLWYVPDI-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.79
Rot. Bonds3

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

9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135658792) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135658792
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc1OC
InChIInChI=1S/C19H18N4O3/c1-25-15-7-6-11(8-16(15)26-2)18-17-13(4-3-5-14(17)24)22-19-12(9-20)10-21-23(18)19/h6-8,10,18,22H,3-5H2,1-2H3
InChIKeyREISELMLWYVPDI-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-carbonitrile
CID 135658914
(9S)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 694127
(9R)-2,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803117
2-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681341
9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658810
(9S)-9-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753702
2-[2-methoxy-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetamide
CID 135671868
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658351
9-(3-hydroxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658732
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826683
2-(3,4-dimethoxyphenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556447
methyl 9-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxylate
CID 135632986

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135658792) is 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is COc1ccc(C2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is REISELMLWYVPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-25-15-7-6-11(8-16(15)26-2)18-17-13(4-3-5-14(17)24)22-19-12(9-20)10-21-23(18)19/h6-8,10,18,22H,3-5H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
9-(3,4-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-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135658792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).