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

C22H17FN4O3 — CID 135456302

IUPAC4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H17FN4O3/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)22(28)25-21(19)27(26-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H,25,28)
InChIKeyAIDVUWQBONXYTG-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.72
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135456302) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135456302
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H17FN4O3/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)22(28)25-21(19)27(26-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H,25,28)
InChIKeyAIDVUWQBONXYTG-UHFFFAOYSA-N
XLogP3.72
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.72
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
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
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[d][1,3]dioxol-5-ylmethyl)amino)methyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135417983
N-[4-(3,4-Dimethoxy-phenyl)-5-methyl-2-phenyl-2H-pyrazol-3-yl]-acetamide
CID 988997
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
3-[4,5-Dimethyl-7-oxo-2-(3,4,5-trimethoxyphenyl)-4H,7H-pyrazolo[1,5-A]pyrimidin-6-YL]-N-(4-fluorophenyl)propanamide
CID 16031323
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 4892414

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135456302) is 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is COc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is AIDVUWQBONXYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)22(28)25-21(19)27(26-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H,25,28).
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 404.40 g/mol, XLogP of 3.72, 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)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135456302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).