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

C29H24N4O — CID 156672530

IUPAC2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2cccc(C)c2)c1-c1ccccc1O
InChIInChI=1S/C29H24N4O/c1-5-20-13-15-21(16-14-20)27-28(30-4)26(23-11-6-7-12-24(23)34)25-19(3)32-33(29(25)31-27)22-10-8-9-18(2)17-22/h6-17,34H,5H2,1-3H3
InChIKeyVINKUWFGARORHR-UHFFFAOYSA-N
MW444.54 g/mol
LogP7.19
Rot. Bonds4

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

2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol (PubChem CID 156672530) 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-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
PubChem CID156672530
Molecular FormulaC29H24N4O
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
SMILES[C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2cccc(C)c2)c1-c1ccccc1O
InChIInChI=1S/C29H24N4O/c1-5-20-13-15-21(16-14-20)27-28(30-4)26(23-11-6-7-12-24(23)34)25-19(3)32-33(29(25)31-27)22-10-8-9-18(2)17-22/h6-17,34H,5H2,1-3H3
InChIKeyVINKUWFGARORHR-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-(2-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672546
2-[5-isocyano-6-(4-isocyanophenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl]phenol
CID 156672541
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-[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
3-methyl-1-(3-methylphenyl)-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2487436
5-(4-ethylphenyl)-1-(3-methylphenyl)pyrazole-3-carbonitrile
CID 82220131
1-(3-chlorophenyl)-3,6-dimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 17309001
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
11-(2-methoxyphenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508005
3,9,10-trimethyl-5-phenyl-4,5,7-triazapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-1,3,6,8,10,12(19),13,15,17-nonaene
CID 102196244
5-(2,3-dichlorophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline
CID 2263257

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The IUPAC name of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol (CID 156672530) is 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol.
What is the SMILES notation for 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The canonical SMILES for 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol is [C-]#[N+]c1c(-c2ccc(CC)cc2)nc2c(c(C)nn2-c2cccc(C)c2)c1-c1ccccc1O.
What is the InChIKey of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
The InChIKey is VINKUWFGARORHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O/c1-5-20-13-15-21(16-14-20)27-28(30-4)26(23-11-6-7-12-24(23)34)25-19(3)32-33(29(25)31-27)22-10-8-9-18(2)17-22/h6-17,34H,5H2,1-3H3.
What are the key properties of 2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol?
2-[6-(4-ethylphenyl)-5-isocyano-3-methyl-1-(3-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-(3-methylphenyl)pyrazolo[3,4-b]pyridin-4-yl]phenol is sourced from PubChem (CID 156672530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).