1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile

C17H12N4O — CID 25016370

IUPAC1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CCc1[nH]n(-c3ccccn3)c(=O)c1-2
InChIInChI=1S/C17H12N4O/c18-10-11-4-6-13-12(9-11)5-7-14-16(13)17(22)21(20-14)15-3-1-2-8-19-15/h1-4,6,8-9,20H,5,7H2
InChIKeyJRSVFGANHKCNBV-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.20
Rot. Bonds1

About 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile

1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile (PubChem CID 25016370) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile
PubChem CID25016370
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CCc1[nH]n(-c3ccccn3)c(=O)c1-2
InChIInChI=1S/C17H12N4O/c18-10-11-4-6-13-12(9-11)5-7-14-16(13)17(22)21(20-14)15-3-1-2-8-19-15/h1-4,6,8-9,20H,5,7H2
InChIKeyJRSVFGANHKCNBV-UHFFFAOYSA-N
XLogP2.20
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile?
The IUPAC name of 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile (CID 25016370) is 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile.
What is the SMILES notation for 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile?
The canonical SMILES for 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile is N#Cc1ccc2c(c1)CCc1[nH]n(-c3ccccn3)c(=O)c1-2.
What is the InChIKey of 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile?
The InChIKey is JRSVFGANHKCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c18-10-11-4-6-13-12(9-11)5-7-14-16(13)17(22)21(20-14)15-3-1-2-8-19-15/h1-4,6,8-9,20H,5,7H2.
What are the key properties of 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile?
1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile has a molecular weight of 288.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazole-7-carbonitrile is sourced from PubChem (CID 25016370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).