2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

C17H15N5 — CID 135617504

IUPAC2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1ccccc1C#N
InChIInChI=1S/C17H15N5/c1-3-6-14-16(19-2)15(13-10-20-22-17(13)21-14)12-8-5-4-7-11(12)9-18/h4-5,7-8,10,15H,3,6H2,1H3,(H2,20,21,22)
InChIKeyCKCIUGGVCJLXPB-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.77
Rot. Bonds3

About 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (PubChem CID 135617504) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
PubChem CID135617504
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILES[C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1ccccc1C#N
InChIInChI=1S/C17H15N5/c1-3-6-14-16(19-2)15(13-10-20-22-17(13)21-14)12-8-5-4-7-11(12)9-18/h4-5,7-8,10,15H,3,6H2,1H3,(H2,20,21,22)
InChIKeyCKCIUGGVCJLXPB-UHFFFAOYSA-N
XLogP3.77
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenyl-1H-pyrazol-5-yl)piperazine
CID 75539148
5-[(4-cyanophenyl)methylamino]-1H-pyrazole-4-carbonitrile
CID 121563096
6-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135583764
4-(2-fluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583773
4-(2-fluorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583789
4-(2,3-difluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583827
4-(2,3-difluorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583855
4-(2,3-difluorophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583880
4-[2-chloro-3-(trifluoromethyl)phenyl]-6-propyl-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135583949
5-Cyano-4,7-dihydro-6-(piperidin-4-yl)-4-(2-trifluoromethylphenyl)-2H-pyrazolo[3,4-b]pyridine
CID 135583998
4-(2-chloro-4-fluorophenyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584053
4-(2,6-difluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584064

Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (CID 135617504) is 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is [C-]#[N+]C1=C(CCC)Nc2[nH]ncc2C1c1ccccc1C#N.
What is the InChIKey of 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The InChIKey is CKCIUGGVCJLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c1-3-6-14-16(19-2)15(13-10-20-22-17(13)21-14)12-8-5-4-7-11(12)9-18/h4-5,7-8,10,15H,3,6H2,1H3,(H2,20,21,22).
What are the key properties of 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyano-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 135617504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).