2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile

C11H9N3O — CID 15145032

IUPAC2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESCn1[nH]c(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C11H9N3O/c1-14-11(15)9(7-12)10(13-14)8-5-3-2-4-6-8/h2-6,13H,1H3
InChIKeySGKKEHGWZYTFPD-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.25
Rot. Bonds1

About 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile

2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile (PubChem CID 15145032) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
PubChem CID15145032
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESCn1[nH]c(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C11H9N3O/c1-14-11(15)9(7-12)10(13-14)8-5-3-2-4-6-8/h2-6,13H,1H3
InChIKeySGKKEHGWZYTFPD-UHFFFAOYSA-N
XLogP1.25
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile (CID 15145032) is 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile is Cn1[nH]c(-c2ccccc2)c(C#N)c1=O.
What is the InChIKey of 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile?
The InChIKey is SGKKEHGWZYTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-14-11(15)9(7-12)10(13-14)8-5-3-2-4-6-8/h2-6,13H,1H3.
What are the key properties of 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile?
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 15145032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).