5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C20H16N4 — CID 135617570

IUPAC5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(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/h3-12,17H,1H3,(H2,22,23,24)
InChIKeyITMIISZRNZOVSS-UHFFFAOYSA-N
MW312.38 g/mol
LogP4.56
Rot. Bonds2

About 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617570) 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-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617570
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(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/h3-12,17H,1H3,(H2,22,23,24)
InChIKeyITMIISZRNZOVSS-UHFFFAOYSA-N
XLogP4.56
TPSA45.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617570) is 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(c2ccccc2)Nc2[nH]ncc2C1c1ccccc1C.
What is the InChIKey of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is ITMIISZRNZOVSS-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/h3-12,17H,1H3,(H2,22,23,24).
What are the key properties of 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 312.38 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-(2-methylphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).