3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile

C9H11N3O — CID 43364145

IUPAC3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile
SMILESCC(=O)c1cnn(CCC#N)c1C
InChIInChI=1S/C9H11N3O/c1-7-9(8(2)13)6-11-12(7)5-3-4-10/h6H,3,5H2,1-2H3
InChIKeyGGTRZDPZYOAHFG-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.31
Rot. Bonds3

About 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile

3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile (PubChem CID 43364145) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile
PubChem CID43364145
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile
SMILESCC(=O)c1cnn(CCC#N)c1C
InChIInChI=1S/C9H11N3O/c1-7-9(8(2)13)6-11-12(7)5-3-4-10/h6H,3,5H2,1-2H3
InChIKeyGGTRZDPZYOAHFG-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile (CID 43364145) is 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile is CC(=O)c1cnn(CCC#N)c1C.
What is the InChIKey of 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile?
The InChIKey is GGTRZDPZYOAHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7-9(8(2)13)6-11-12(7)5-3-4-10/h6H,3,5H2,1-2H3.
What are the key properties of 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile?
3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile has a molecular weight of 177.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-5-methylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 43364145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).