3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile

C11H9N3S — CID 2819083

IUPAC3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2ccccc2)c1C#N
InChIInChI=1S/C11H9N3S/c1-15-11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWSBJQBQJMRMWHC-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.67
Rot. Bonds2

About 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile

3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819083) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile
PubChem CID2819083
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2ccccc2)c1C#N
InChIInChI=1S/C11H9N3S/c1-15-11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWSBJQBQJMRMWHC-UHFFFAOYSA-N
XLogP2.67
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile (CID 2819083) is 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile is CSc1n[nH]c(-c2ccccc2)c1C#N.
What is the InChIKey of 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile?
The InChIKey is WSBJQBQJMRMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-15-11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile?
3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-phenyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).