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

C20H13FN4O3 — CID 135520893

IUPAC4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(C#N)c(-c3ccc(O)c(O)c3)c12
InChIInChI=1S/C20H13FN4O3/c1-10-17-18(11-2-7-15(26)16(27)8-11)14(9-22)20(28)23-19(17)25(24-10)13-5-3-12(21)4-6-13/h2-8,26-27H,1H3,(H,23,28)
InChIKeyQSVHVNSGLKXVBF-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.11
Rot. Bonds2

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

4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135520893) has the molecular formula C20H13FN4O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135520893
Molecular FormulaC20H13FN4O3
Molecular Weight376.35 g/mol
Exact Mass376.10
IUPAC Name4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(C#N)c(-c3ccc(O)c(O)c3)c12
InChIInChI=1S/C20H13FN4O3/c1-10-17-18(11-2-7-15(26)16(27)8-11)14(9-22)20(28)23-19(17)25(24-10)13-5-3-12(21)4-6-13/h2-8,26-27H,1H3,(H,23,28)
InChIKeyQSVHVNSGLKXVBF-UHFFFAOYSA-N
XLogP3.11
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135400092
4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135856974
6-(2-chlorophenyl)-1-(4-fluorophenyl)-5-hydroxy-3-methyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 137303541
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 2774699
4-(4-fluorophenyl)-6-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 118589308
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362
2-amino-4-(4-fluorophenyl)-5,6-dimethylpyridine-3-carbonitrile
CID 932580
1-(4-fluorophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 163213042
5-amino-3-(3-fluorophenyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 22309822
azane;3-(4-methylphenyl)-5-oxo-4H-imidazo[4,5-b]pyridine-6,7-dicarbonitrile
CID 11652231
5-chloro-3,4-dimethyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135823739

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135520893) is 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is Cc1nn(-c2ccc(F)cc2)c2[nH]c(=O)c(C#N)c(-c3ccc(O)c(O)c3)c12.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is QSVHVNSGLKXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3/c1-10-17-18(11-2-7-15(26)16(27)8-11)14(9-22)20(28)23-19(17)25(24-10)13-5-3-12(21)4-6-13/h2-8,26-27H,1H3,(H,23,28).
What are the key properties of 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 376.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135520893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).