[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

C16H13ClN2OS2 — CID 2860630

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyOZYKXNRCDFTOGW-UHFFFAOYSA-N
MW348.88 g/mol
LogP5.05
Rot. Bonds3

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2860630) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2860630
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKeyOZYKXNRCDFTOGW-UHFFFAOYSA-N
XLogP5.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (CID 2860630) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is Cc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OZYKXNRCDFTOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 348.88 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2860630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).