3-indazol-1-yl-3-phenylpropanenitrile

C16H13N3 — CID 55117824

IUPAC3-indazol-1-yl-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)n1ncc2ccccc21
InChIInChI=1S/C16H13N3/c17-11-10-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-18-19/h1-9,12,16H,10H2
InChIKeyCAEOHNAYLDXDIP-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.54
Rot. Bonds3

About 3-indazol-1-yl-3-phenylpropanenitrile

3-indazol-1-yl-3-phenylpropanenitrile (PubChem CID 55117824) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-indazol-1-yl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-indazol-1-yl-3-phenylpropanenitrile
PubChem CID55117824
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name3-indazol-1-yl-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)n1ncc2ccccc21
InChIInChI=1S/C16H13N3/c17-11-10-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-18-19/h1-9,12,16H,10H2
InChIKeyCAEOHNAYLDXDIP-UHFFFAOYSA-N
XLogP3.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-indazol-1-yl-3-phenylpropanenitrile?
The IUPAC name of 3-indazol-1-yl-3-phenylpropanenitrile (CID 55117824) is 3-indazol-1-yl-3-phenylpropanenitrile.
What is the SMILES notation for 3-indazol-1-yl-3-phenylpropanenitrile?
The canonical SMILES for 3-indazol-1-yl-3-phenylpropanenitrile is N#CCC(c1ccccc1)n1ncc2ccccc21.
What is the InChIKey of 3-indazol-1-yl-3-phenylpropanenitrile?
The InChIKey is CAEOHNAYLDXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c17-11-10-16(13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-18-19/h1-9,12,16H,10H2.
What are the key properties of 3-indazol-1-yl-3-phenylpropanenitrile?
3-indazol-1-yl-3-phenylpropanenitrile has a molecular weight of 247.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indazol-1-yl-3-phenylpropanenitrile is sourced from PubChem (CID 55117824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).