6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile

C37H29N7O — CID 171396722

IUPAC6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2C)cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)c1C#N
InChIInChI=1S/C37H29N7O/c1-4-45-37-32(22-38)31(33-23-43(27-16-10-6-11-17-27)42-35(33)26-14-8-5-9-15-26)21-34(40-37)29-20-30-25(3)41-44(36(30)39-24(29)2)28-18-12-7-13-19-28/h5-21,23H,4H2,1-3H3
InChIKeyKNDZRBUEMAKHRG-UHFFFAOYSA-N
MW587.69 g/mol
LogP7.89
Rot. Bonds7

About 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile

6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile (PubChem CID 171396722) has the molecular formula C37H29N7O and a molecular weight of 587.69 g/mol. Its IUPAC name is 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile
PubChem CID171396722
Molecular FormulaC37H29N7O
Molecular Weight587.69 g/mol
Exact Mass587.24
IUPAC Name6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile
SMILESCCOc1nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2C)cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)c1C#N
InChIInChI=1S/C37H29N7O/c1-4-45-37-32(22-38)31(33-23-43(27-16-10-6-11-17-27)42-35(33)26-14-8-5-9-15-26)21-34(40-37)29-20-30-25(3)41-44(36(30)39-24(29)2)28-18-12-7-13-19-28/h5-21,23H,4H2,1-3H3
InChIKeyKNDZRBUEMAKHRG-UHFFFAOYSA-N
XLogP7.89
TPSA94.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-diphenylpyrazol-4-yl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 171985433
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile
CID 135753503
2-amino-6-(4-hydroxy-2-oxochromen-3-yl)-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile
CID 139218406
2-(3,5-dimethylpyrazol-1-yl)-4-(1,3-diphenylpyrazol-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135542004
1,3,4-triphenylpyrazole
CID 555882
3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine
CID 4671441
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
2-ethoxy-6-oxo-4-phenylindeno[1,2-b][1,8]naphthyridine-3-carbonitrile
CID 15261533
6-(2-chlorophenyl)-2-ethoxy-4-pyridin-3-ylpyridine-3-carbonitrile
CID 171429616
6-cyano-7-ethoxy-2-methyl-5-phenyl-1,8-naphthyridine-3-carboxamide
CID 15189178
4-(3-chlorophenyl)-2-ethoxy-6-(3-methoxyphenyl)pyridine-3-carbonitrile
CID 4096252

Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile?
The IUPAC name of 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile (CID 171396722) is 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile?
The canonical SMILES for 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile is CCOc1nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2C)cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)c1C#N.
What is the InChIKey of 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile?
The InChIKey is KNDZRBUEMAKHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N7O/c1-4-45-37-32(22-38)31(33-23-43(27-16-10-6-11-17-27)42-35(33)26-14-8-5-9-15-26)21-34(40-37)29-20-30-25(3)41-44(36(30)39-24(29)2)28-18-12-7-13-19-28/h5-21,23H,4H2,1-3H3.
What are the key properties of 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile?
6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile has a molecular weight of 587.69 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-4-(1,3-diphenylpyrazol-4-yl)-2-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 171396722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).