2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol

C29H24N4O — CID 156672546

IUPAC2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2C)c1-c1ccccc1O
InChIInChI=1S/C29H24N4O/c1-5-20-14-16-21(17-15-20)27-28(30-4)26(22-11-7-9-13-24(22)34)25-19(3)32-33(29(25)31-27)23-12-8-6-10-18(23)2/h6-17,34H,5H2,1-3H3
InChIKeyWZFUTOZVRICZNG-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.19
Rot. Bonds4

About 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol

2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol (PubChem CID 156672546) has the molecular formula C29H24N4O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
PubChem CID156672546
Molecular FormulaC29H24N4O
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2C)c1-c1ccccc1O
InChIInChI=1S/C29H24N4O/c1-5-20-14-16-21(17-15-20)27-28(30-4)26(22-11-7-9-13-24(22)34)25-19(3)32-33(29(25)31-27)23-12-8-6-10-18(23)2/h6-17,34H,5H2,1-3H3
InChIKeyWZFUTOZVRICZNG-UHFFFAOYSA-N
XLogP7.19
TPSA55.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672530
carbon dioxide;6-(4-ethylphenyl)-4-(2-ethynylphenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridine;6-(4-ethylphenyl)-5-isocyano-3-methyl-4-(2-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine
CID 159237164
2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672541
2-[6-(4-chlorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-fluorophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[6-(4-iodophenyl)-5-isocyano-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol;2-[5-isocyano-3-methyl-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 160929637
4-(2-hydroxyphenyl)-6-(3-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 162655433
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 42679799
4-chloro-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 11174129
1-[4-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202211
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
methyl (2S)-2-[[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]-3-hydroxypropanoate
CID 9277921
1-(3-chloro-2-methylphenyl)-N-(4-ethylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927974

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The IUPAC name of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol (CID 156672546) is 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol.
What is the SMILES notation for 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The canonical SMILES for 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol is [C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2ccccc2C)c1-c1ccccc1O.
What is the InChIKey of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The InChIKey is WZFUTOZVRICZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O/c1-5-20-14-16-21(17-15-20)27-28(30-4)26(22-11-7-9-13-24(22)34)25-19(3)32-33(29(25)31-27)23-12-8-6-10-18(23)2/h6-17,34H,5H2,1-3H3.
What are the key properties of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol has a molecular weight of 444.54 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol is sourced from PubChem (CID 156672546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).