3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile

C9H13N3O — CID 2268933

IUPAC3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCCc1c(C)[nH]n(CCC#N)c1=O
InChIInChI=1S/C9H13N3O/c1-3-8-7(2)11-12(9(8)13)6-4-5-10/h11H,3-4,6H2,1-2H3
InChIKeyLLZXLSBOGYYWGT-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.96
Rot. Bonds3

About 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile

3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile (PubChem CID 2268933) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
PubChem CID2268933
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCCc1c(C)[nH]n(CCC#N)c1=O
InChIInChI=1S/C9H13N3O/c1-3-8-7(2)11-12(9(8)13)6-4-5-10/h11H,3-4,6H2,1-2H3
InChIKeyLLZXLSBOGYYWGT-UHFFFAOYSA-N
XLogP0.96
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The IUPAC name of 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile (CID 2268933) is 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The canonical SMILES for 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile is CCc1c(C)[nH]n(CCC#N)c1=O.
What is the InChIKey of 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The InChIKey is LLZXLSBOGYYWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-8-7(2)11-12(9(8)13)6-4-5-10/h11H,3-4,6H2,1-2H3.
What are the key properties of 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile has a molecular weight of 179.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile is sourced from PubChem (CID 2268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).