3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile

C7H7N3O — CID 82417604

IUPAC3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCn1nccc1C(=O)CC#N
InChIInChI=1S/C7H7N3O/c1-10-6(3-5-9-10)7(11)2-4-8/h3,5H,2H2,1H3
InChIKeyFFLHOHHJMVBTKZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.52
Rot. Bonds2

About 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile

3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile (PubChem CID 82417604) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
PubChem CID82417604
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCn1nccc1C(=O)CC#N
InChIInChI=1S/C7H7N3O/c1-10-6(3-5-9-10)7(11)2-4-8/h3,5H,2H2,1H3
InChIKeyFFLHOHHJMVBTKZ-UHFFFAOYSA-N
XLogP0.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
CID 114554017
4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
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
1-(2-methylpyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105100408
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
methyl 4-(2-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 25248220
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 114972598
1-(2-methylpyrazol-3-yl)-2-propoxyethanone
CID 63961167
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile (CID 82417604) is 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile is Cn1nccc1C(=O)CC#N.
What is the InChIKey of 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile?
The InChIKey is FFLHOHHJMVBTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-10-6(3-5-9-10)7(11)2-4-8/h3,5H,2H2,1H3.
What are the key properties of 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile?
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile has a molecular weight of 149.15 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 82417604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).