1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile

C13H11N3O — CID 175003192

IUPAC1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile
SMILESCC(=O)C(c1ccccc1)n1ccc(C#N)n1
InChIInChI=1S/C13H11N3O/c1-10(17)13(11-5-3-2-4-6-11)16-8-7-12(9-14)15-16/h2-8,13H,1H3
InChIKeyNTGAAUDIJNSGIP-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile

1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile (PubChem CID 175003192) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile
PubChem CID175003192
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile
SMILESCC(=O)C(c1ccccc1)n1ccc(C#N)n1
InChIInChI=1S/C13H11N3O/c1-10(17)13(11-5-3-2-4-6-11)16-8-7-12(9-14)15-16/h2-8,13H,1H3
InChIKeyNTGAAUDIJNSGIP-UHFFFAOYSA-N
XLogP1.93
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-(4-hydroxypiperidin-1-yl)-1-phenylpropan-2-one
CID 143630259
1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylpropan-2-one
CID 70896720
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
CID 61176232
2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
CID 112594969
(1R)-1-[ethyl(methyl)amino]-1-phenylpropan-2-one
CID 66831262
ethyl 2-[3-(methylcarbamoyl)pyrazol-1-yl]-2-phenylacetate
CID 106676949
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688
2-phenyl-N,N-di(propan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 20564384
3-oxo-2-phenylbutanoyl chloride
CID 141413709
1-[dimethyl(phenyl)silyl]-1-phenylpropan-2-one
CID 146161942

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile (CID 175003192) is 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile is CC(=O)C(c1ccccc1)n1ccc(C#N)n1.
What is the InChIKey of 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile?
The InChIKey is NTGAAUDIJNSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-10(17)13(11-5-3-2-4-6-11)16-8-7-12(9-14)15-16/h2-8,13H,1H3.
What are the key properties of 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile?
1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile has a molecular weight of 225.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1-phenylpropyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 175003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).