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

C7H9N3O — CID 10888086

IUPAC3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCc1cc(=O)[nH]n1CCC#N
InChIInChI=1S/C7H9N3O/c1-6-5-7(11)9-10(6)4-2-3-8/h5H,2,4H2,1H3,(H,9,11)
InChIKeyKBKATMNICLYLJV-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.40
Rot. Bonds2

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

3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile (PubChem CID 10888086) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile
PubChem CID10888086
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCc1cc(=O)[nH]n1CCC#N
InChIInChI=1S/C7H9N3O/c1-6-5-7(11)9-10(6)4-2-3-8/h5H,2,4H2,1H3,(H,9,11)
InChIKeyKBKATMNICLYLJV-UHFFFAOYSA-N
XLogP0.40
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
CID 574489
1,3-dimethyl-1H-pyrazol-5-ol
CID 2766847
1-Cyclopropyl-3-methyl-1-pyrazol-5-ol
CID 126971897
5-Methyl-2-propyl-1,2-dihydro-3H-pyrazol-3-one
CID 12385116
2-propyl-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10058449
1-Butyl-3-methyl-1H-pyrazol-5-ol
CID 12385123
1-isobutyl-3-methyl-1H-pyrazol-5-ol
CID 64985325
3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
CID 66022713
2-ethyl-5-methyl-1H-pyrazol-3-one
CID 4739005
1H-Pyrazol-5-ol, 3-methyl-1-(1-methylethyl)-
CID 12385114
3-(5-Hydroxy-3-methylpyrazol-1-yl)propanenitrile
CID 12385117
2,2,5-trimethyl-1H-pyrazol-2-ium-3-one
CID 13637909

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile (CID 10888086) is 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile is Cc1cc(=O)[nH]n1CCC#N.
What is the InChIKey of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile?
The InChIKey is KBKATMNICLYLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-6-5-7(11)9-10(6)4-2-3-8/h5H,2,4H2,1H3,(H,9,11).
What are the key properties of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile?
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile has a molecular weight of 151.17 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanenitrile is sourced from PubChem (CID 10888086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).