5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

C11H8ClN3S — CID 2819283

IUPAC5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyKRQSUBRVYHNKPM-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.32
Rot. Bonds2

About 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile

5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819283) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
PubChem CID2819283
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile
SMILESCSc1n[nH]c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKeyKRQSUBRVYHNKPM-UHFFFAOYSA-N
XLogP3.32
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile (CID 2819283) is 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is CSc1n[nH]c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
The InChIKey is KRQSUBRVYHNKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15).
What are the key properties of 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile?
5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-methylsulfanyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).