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

C21H22N4O3 — CID 135658810

IUPAC9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C#N)cnn32)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-21(2)8-15-18(16(26)9-21)19(25-20(24-15)12(10-22)11-23-25)14-6-5-13(27-3)7-17(14)28-4/h5-7,11,19,24H,8-9H2,1-4H3
InChIKeyZOQXPTHCTNJLNF-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.43
Rot. Bonds3

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

9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 135658810) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID135658810
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C#N)cnn32)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-21(2)8-15-18(16(26)9-21)19(25-20(24-15)12(10-22)11-23-25)14-6-5-13(27-3)7-17(14)28-4/h5-7,11,19,24H,8-9H2,1-4H3
InChIKeyZOQXPTHCTNJLNF-UHFFFAOYSA-N
XLogP3.43
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,3-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658914
9-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658792
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
N-(3-methoxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656584
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227
9-(2,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704160
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 135658810) is 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(C#N)cnn32)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is ZOQXPTHCTNJLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2)8-15-18(16(26)9-21)19(25-20(24-15)12(10-22)11-23-25)14-6-5-13(27-3)7-17(14)28-4/h5-7,11,19,24H,8-9H2,1-4H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile?
9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 378.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 135658810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).