2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile

C11H9N3O — CID 69016329

IUPAC2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C11H9N3O/c12-6-10-7-13-14(11(10)15)8-9-4-2-1-3-5-9/h1-5,7,13H,8H2
InChIKeyVSFJJQLUWHVZQT-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.10
Rot. Bonds2

About 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile

2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile (PubChem CID 69016329) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile
PubChem CID69016329
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C11H9N3O/c12-6-10-7-13-14(11(10)15)8-9-4-2-1-3-5-9/h1-5,7,13H,8H2
InChIKeyVSFJJQLUWHVZQT-UHFFFAOYSA-N
XLogP1.10
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile (CID 69016329) is 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile is N#Cc1c[nH]n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile?
The InChIKey is VSFJJQLUWHVZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-6-10-7-13-14(11(10)15)8-9-4-2-1-3-5-9/h1-5,7,13H,8H2.
What are the key properties of 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile?
2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 69016329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).