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

C18H15N3O — CID 66866214

IUPAC4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H15N3O/c19-13-15-6-8-16(9-7-15)17-10-11-21(20-17)18(22)12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyHKPDVHCAMZNSJE-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.74
Rot. Bonds3

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

4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 66866214) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID66866214
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H15N3O/c19-13-15-6-8-16(9-7-15)17-10-11-21(20-17)18(22)12-14-4-2-1-3-5-14/h1-9H,10-12H2
InChIKeyHKPDVHCAMZNSJE-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 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile (CID 66866214) is 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1ccc(C2=NN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is HKPDVHCAMZNSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c19-13-15-6-8-16(9-7-15)17-10-11-21(20-17)18(22)12-14-4-2-1-3-5-14/h1-9H,10-12H2.
What are the key properties of 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[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 4-[2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 66866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).