5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C20H16N4 — CID 91281040

IUPAC5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1ccccc1C
InChIInChI=1S/C20H16N4/c1-13-8-6-7-11-15(13)17-16-12-22-24-20(16)23-18(19(17)21-2)14-9-4-3-5-10-14/h3-12,17,19H,1H3,(H,22,24)
InChIKeyAHYXUOVWWOULOG-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.27
Rot. Bonds2

About 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 91281040) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID91281040
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1ccccc1C
InChIInChI=1S/C20H16N4/c1-13-8-6-7-11-15(13)17-16-12-22-24-20(16)23-18(19(17)21-2)14-9-4-3-5-10-14/h3-12,17,19H,1H3,(H,22,24)
InChIKeyAHYXUOVWWOULOG-UHFFFAOYSA-N
XLogP4.27
TPSA45.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-1H-pyrazol-5-amine
CID 79703
6-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90791845
4-[6-chloro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5-isocyano-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90796388
6-piperidin-4-yl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90829424
4-(2,3-difluorophenyl)-6-piperidin-4-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90888989
6-methyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90899619
4-(2-fluorophenyl)-6-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90968547
4-(2,3-difluorophenyl)-6-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90997642
4-(2-fluorophenyl)-6-piperidin-4-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 91105592
4-(2,6-difluorophenyl)-6-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 91228520
4-(2,6-difluorophenyl)-6-piperidin-4-yl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 91243118
1-[4-(2-fluorophenyl)-6-methyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-5-yl]-2-methylpropane-1-thione
CID 91407012

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 91281040) is 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(c2ccccc2)=Nc2[nH]ncc2C1c1ccccc1C.
What is the InChIKey of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is AHYXUOVWWOULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4/c1-13-8-6-7-11-15(13)17-16-12-22-24-20(16)23-18(19(17)21-2)14-9-4-3-5-10-14/h3-12,17,19H,1H3,(H,22,24).
What are the key properties of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 312.38 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 91281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).