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

C17H12ClN3S — CID 1475520

IUPAC5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1
InChIInChI=1S/C17H12ClN3S/c1-21-17(22-14-9-5-8-13(18)10-14)15(11-19)16(20-21)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyHLTYMHSLJJABNT-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.76
Rot. Bonds3

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

5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (PubChem CID 1475520) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
PubChem CID1475520
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1
InChIInChI=1S/C17H12ClN3S/c1-21-17(22-14-9-5-8-13(18)10-14)15(11-19)16(20-21)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyHLTYMHSLJJABNT-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-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile (CID 1475520) is 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
The InChIKey is HLTYMHSLJJABNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-21-17(22-14-9-5-8-13(18)10-14)15(11-19)16(20-21)12-6-3-2-4-7-12/h2-10H,1H3.
What are the key properties of 5-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile?
5-(3-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-(3-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 1475520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).