4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile

C16H15N3O — CID 82591124

IUPAC4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile
SMILESN#Cc1nn(CCc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O/c17-11-13-16-14(7-4-8-15(16)20)19(18-13)10-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-10H2
InChIKeyXKCOLNVMOMYNSG-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.52
Rot. Bonds3

About 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile

4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile (PubChem CID 82591124) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile
PubChem CID82591124
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile
SMILESN#Cc1nn(CCc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C16H15N3O/c17-11-13-16-14(7-4-8-15(16)20)19(18-13)10-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-10H2
InChIKeyXKCOLNVMOMYNSG-UHFFFAOYSA-N
XLogP2.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile?
The IUPAC name of 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile (CID 82591124) is 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile.
What is the SMILES notation for 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile?
The canonical SMILES for 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile is N#Cc1nn(CCc2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile?
The InChIKey is XKCOLNVMOMYNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c17-11-13-16-14(7-4-8-15(16)20)19(18-13)10-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-10H2.
What are the key properties of 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile?
4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indazole-3-carbonitrile is sourced from PubChem (CID 82591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).