5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile

C17H12ClN3S — CID 1475516

IUPAC5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1ccccc1Cl
InChIInChI=1S/C17H12ClN3S/c1-21-17(22-15-10-6-5-9-14(15)18)13(11-19)16(20-21)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyGEVLNPHAUTYHCZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.76
Rot. Bonds3

About 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile

5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (PubChem CID 1475516) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
PubChem CID1475516
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1ccccc1Cl
InChIInChI=1S/C17H12ClN3S/c1-21-17(22-15-10-6-5-9-14(15)18)13(11-19)16(20-21)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyGEVLNPHAUTYHCZ-UHFFFAOYSA-N
XLogP4.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (CID 1475516) is 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The InChIKey is GEVLNPHAUTYHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-21-17(22-15-10-6-5-9-14(15)18)13(11-19)16(20-21)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile has a molecular weight of 325.82 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 1475516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).