2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile

C9H11N3O — CID 114554017

IUPAC2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1ccnn1C
InChIInChI=1S/C9H11N3O/c1-7(6-10)5-9(13)8-3-4-11-12(8)2/h3-4,7H,5H2,1-2H3
InChIKeyJTVPVDMHDBIDIN-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.15
Rot. Bonds3

About 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile

2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile (PubChem CID 114554017) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
PubChem CID114554017
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
SMILESCC(C#N)CC(=O)c1ccnn1C
InChIInChI=1S/C9H11N3O/c1-7(6-10)5-9(13)8-3-4-11-12(8)2/h3-4,7H,5H2,1-2H3
InChIKeyJTVPVDMHDBIDIN-UHFFFAOYSA-N
XLogP1.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 114972598
N-[(1R)-1-cyanoethyl]-2-methylpyrazole-3-carboxamide
CID 130678636
4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
2,3-dimethyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 114972564
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
CID 106758284
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
4-(2-aminoethyl)-5-methyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116577831
2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile?
The IUPAC name of 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile (CID 114554017) is 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile.
What is the SMILES notation for 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile?
The canonical SMILES for 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile is CC(C#N)CC(=O)c1ccnn1C.
What is the InChIKey of 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile?
The InChIKey is JTVPVDMHDBIDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7(6-10)5-9(13)8-3-4-11-12(8)2/h3-4,7H,5H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile?
2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile has a molecular weight of 177.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile is sourced from PubChem (CID 114554017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).