3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile

C12H11N3O — CID 8891571

IUPAC3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile
SMILESN#CCCN1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
InChIKeyUNTBSYAQSDTGPK-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.54
Rot. Bonds3

About 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile

3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile (PubChem CID 8891571) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile
PubChem CID8891571
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile
SMILESN#CCCN1N=C(c2ccccc2)CC1=O
InChIInChI=1S/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
InChIKeyUNTBSYAQSDTGPK-UHFFFAOYSA-N
XLogP1.54
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile (CID 8891571) is 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile is N#CCCN1N=C(c2ccccc2)CC1=O.
What is the InChIKey of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile?
The InChIKey is UNTBSYAQSDTGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-4-8-15-12(16)9-11(14-15)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2.
What are the key properties of 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile?
3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile has a molecular weight of 213.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-3-phenyl-4H-pyrazol-1-yl)propanenitrile is sourced from PubChem (CID 8891571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).