4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C22H18N4O3 — CID 135519730

IUPAC4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)cc1OC
InChIInChI=1S/C22H18N4O3/c1-13-19-20(14-9-10-17(28-2)18(11-14)29-3)16(12-23)22(27)24-21(19)26(25-13)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,24,27)
InChIKeyVKJLQBNDEAKNCG-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.58
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135519730) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135519730
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)cc1OC
InChIInChI=1S/C22H18N4O3/c1-13-19-20(14-9-10-17(28-2)18(11-14)29-3)16(12-23)22(27)24-21(19)26(25-13)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,24,27)
InChIKeyVKJLQBNDEAKNCG-UHFFFAOYSA-N
XLogP3.58
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
2,3-dimethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 2353715
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methoxybenzamide
CID 11710424
1H-Pyrazol-5-amine, 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-
CID 680669
N-(1-phenyl-3-(3-methoxyphenyl)-1H-pyrazol-3-yl)benzamide
CID 11717640
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 16026527
7-[(3-Methoxyphenyl)methyl]-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-one
CID 16027162
4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-6-hydroxy-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135400122
3-tert-butyl-5-[[(4-methoxyphenyl)methylamino]methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417936
3-Tert-butyl-1-(4-chlorophenyl)-5-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-7H-pyrazolo[3,4-B]pyridin-6-one
CID 135417962
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
5-[[(4-methoxyphenyl)methylamino]methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418013

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135519730) is 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is COc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is VKJLQBNDEAKNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-13-19-20(14-9-10-17(28-2)18(11-14)29-3)16(12-23)22(27)24-21(19)26(25-13)15-7-5-4-6-8-15/h4-11H,1-3H3,(H,24,27).
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 386.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135519730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).