3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile

C7H9N3O — CID 28743050

IUPAC3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
SMILESCc1[nH][nH]c(=O)c1CCC#N
InChIInChI=1S/C7H9N3O/c1-5-6(3-2-4-8)7(11)10-9-5/h2-3H2,1H3,(H2,9,10,11)
InChIKeyMAPWOAXLNTXSEC-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.47
Rot. Bonds2

About 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile

3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile (PubChem CID 28743050) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
PubChem CID28743050
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
SMILESCc1[nH][nH]c(=O)c1CCC#N
InChIInChI=1S/C7H9N3O/c1-5-6(3-2-4-8)7(11)10-9-5/h2-3H2,1H3,(H2,9,10,11)
InChIKeyMAPWOAXLNTXSEC-UHFFFAOYSA-N
XLogP0.47
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile (CID 28743050) is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile is Cc1[nH][nH]c(=O)c1CCC#N.
What is the InChIKey of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The InChIKey is MAPWOAXLNTXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-5-6(3-2-4-8)7(11)10-9-5/h2-3H2,1H3,(H2,9,10,11).
What are the key properties of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile has a molecular weight of 151.17 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile is sourced from PubChem (CID 28743050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).