3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile

C13H12ClN3S — CID 2746123

IUPAC3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1CCC#N
InChIInChI=1S/C13H12ClN3S/c1-10-13(9-16-17(10)8-2-7-15)18-12-5-3-11(14)4-6-12/h3-6,9H,2,8H2,1H3
InChIKeyZJKCJWKJJFGWCI-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.91
Rot. Bonds4

About 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile

3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile (PubChem CID 2746123) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile
PubChem CID2746123
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1CCC#N
InChIInChI=1S/C13H12ClN3S/c1-10-13(9-16-17(10)8-2-7-15)18-12-5-3-11(14)4-6-12/h3-6,9H,2,8H2,1H3
InChIKeyZJKCJWKJJFGWCI-UHFFFAOYSA-N
XLogP3.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile (CID 2746123) is 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile is Cc1c(Sc2ccc(Cl)cc2)cnn1CCC#N.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile?
The InChIKey is ZJKCJWKJJFGWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-10-13(9-16-17(10)8-2-7-15)18-12-5-3-11(14)4-6-12/h3-6,9H,2,8H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile?
3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile has a molecular weight of 277.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-5-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2746123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).