4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride

C19H25ClN4O2S2 — CID 167616288

IUPAC4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride
SMILESCCn1cc(S(=O)(=O)Cl)c(C)n1.CCn1cc(SCc2ccccc2)c(C)n1
InChIInChI=1S/C13H16N2S.C6H9ClN2O2S/c1-3-15-9-13(11(2)14-15)16-10-12-7-5-4-6-8-12;1-3-9-4-6(5(2)8-9)12(7,10)11/h4-9H,3,10H2,1-2H3;4H,3H2,1-2H3
InChIKeyLUCHODIRCIPTSX-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.64
Rot. Bonds6

About 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride

4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride (PubChem CID 167616288) has the molecular formula C19H25ClN4O2S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride
PubChem CID167616288
Molecular FormulaC19H25ClN4O2S2
Molecular Weight441.02 g/mol
Exact Mass440.11
IUPAC Name4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride
SMILESCCn1cc(S(=O)(=O)Cl)c(C)n1.CCn1cc(SCc2ccccc2)c(C)n1
InChIInChI=1S/C13H16N2S.C6H9ClN2O2S/c1-3-15-9-13(11(2)14-15)16-10-12-7-5-4-6-8-12;1-3-9-4-6(5(2)8-9)12(7,10)11/h4-9H,3,10H2,1-2H3;4H,3H2,1-2H3
InChIKeyLUCHODIRCIPTSX-UHFFFAOYSA-N
XLogP4.64
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride?
The IUPAC name of 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride (CID 167616288) is 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride is CCn1cc(S(=O)(=O)Cl)c(C)n1.CCn1cc(SCc2ccccc2)c(C)n1.
What is the InChIKey of 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride?
The InChIKey is LUCHODIRCIPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.C6H9ClN2O2S/c1-3-15-9-13(11(2)14-15)16-10-12-7-5-4-6-8-12;1-3-9-4-6(5(2)8-9)12(7,10)11/h4-9H,3,10H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride?
4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride has a molecular weight of 441.02 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-ethyl-3-methylpyrazole;1-ethyl-3-methylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 167616288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).