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

C8H11N3O — CID 22759370

IUPAC2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCc1cc(=O)n(CC(C)C#N)[nH]1
InChIInChI=1S/C8H11N3O/c1-6(4-9)5-11-8(12)3-7(2)10-11/h3,6,10H,5H2,1-2H3
InChIKeyVVADHMWKWRRPDF-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.64
Rot. Bonds2

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

2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile (PubChem CID 22759370) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
PubChem CID22759370
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile
SMILESCc1cc(=O)n(CC(C)C#N)[nH]1
InChIInChI=1S/C8H11N3O/c1-6(4-9)5-11-8(12)3-7(2)10-11/h3,6,10H,5H2,1-2H3
InChIKeyVVADHMWKWRRPDF-UHFFFAOYSA-N
XLogP0.64
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopropyl-3-methyl-1-pyrazol-5-ol
CID 126971897
5-Methyl-2-propyl-1,2-dihydro-3H-pyrazol-3-one
CID 12385116
1-Butyl-3-methyl-1H-pyrazol-5-ol
CID 12385123
1-isobutyl-3-methyl-1H-pyrazol-5-ol
CID 64985325
3-(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-1-yl)propanenitrile
CID 10888086
5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one
CID 66020267
5-(difluoromethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 66020858
1-isobutyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 66021265
3-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
CID 66022713
1-ethyl-3-methyl-1H-pyrazol-5-ol
CID 4739005
1H-Pyrazol-5-ol, 3-methyl-1-(1-methylethyl)-
CID 12385114
3-(5-Hydroxy-3-methylpyrazol-1-yl)propanenitrile
CID 12385117

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile (CID 22759370) is 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile is Cc1cc(=O)n(CC(C)C#N)[nH]1.
What is the InChIKey of 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
The InChIKey is VVADHMWKWRRPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(4-9)5-11-8(12)3-7(2)10-11/h3,6,10H,5H2,1-2H3.
What are the key properties of 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile?
2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile has a molecular weight of 165.20 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanenitrile is sourced from PubChem (CID 22759370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).