3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile

C18H15N3O — CID 66865164

IUPAC3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H15N3O/c19-13-15-7-4-8-16(11-15)17-9-10-21(20-17)18(22)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2
InChIKeyGJAXUMBQIRNKCR-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.74
Rot. Bonds3

About 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile

3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 66865164) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID66865164
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(C2=NN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H15N3O/c19-13-15-7-4-8-16(11-15)17-9-10-21(20-17)18(22)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2
InChIKeyGJAXUMBQIRNKCR-UHFFFAOYSA-N
XLogP2.74
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile (CID 66865164) is 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1cccc(C2=NN(C(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is GJAXUMBQIRNKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c19-13-15-7-4-8-16(11-15)17-9-10-21(20-17)18(22)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2.
What are the key properties of 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 66865164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).