5-acetyl-1H-pyrazole-3-carbonitrile

C6H5N3O — CID 131280511

IUPAC5-acetyl-1H-pyrazole-3-carbonitrile
SMILESCC(=O)c1cc(C#N)n[nH]1
InChIInChI=1S/C6H5N3O/c1-4(10)6-2-5(3-7)8-9-6/h2H,1H3,(H,8,9)
InChIKeySJPOZNSBAGRTNR-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.48
Rot. Bonds1

About 5-acetyl-1H-pyrazole-3-carbonitrile

5-acetyl-1H-pyrazole-3-carbonitrile (PubChem CID 131280511) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 5-acetyl-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-1H-pyrazole-3-carbonitrile
PubChem CID131280511
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name5-acetyl-1H-pyrazole-3-carbonitrile
SMILESCC(=O)c1cc(C#N)n[nH]1
InChIInChI=1S/C6H5N3O/c1-4(10)6-2-5(3-7)8-9-6/h2H,1H3,(H,8,9)
InChIKeySJPOZNSBAGRTNR-UHFFFAOYSA-N
XLogP0.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-acetyl-1H-pyrazole-3-carbonitrile (CID 131280511) is 5-acetyl-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-acetyl-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-acetyl-1H-pyrazole-3-carbonitrile is CC(=O)c1cc(C#N)n[nH]1.
What is the InChIKey of 5-acetyl-1H-pyrazole-3-carbonitrile?
The InChIKey is SJPOZNSBAGRTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-4(10)6-2-5(3-7)8-9-6/h2H,1H3,(H,8,9).
What are the key properties of 5-acetyl-1H-pyrazole-3-carbonitrile?
5-acetyl-1H-pyrazole-3-carbonitrile has a molecular weight of 135.13 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 131280511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).