1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone

C21H21ClN2O2S — CID 2133991

IUPAC1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)c(C)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-5-10-19(14(2)11-13)26-12-20(25)24-16(4)21(15(3)23-24)27-18-8-6-17(22)7-9-18/h5-11H,12H2,1-4H3
InChIKeyRBAMUFUHDBGJQS-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.64
Rot. Bonds5

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

1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 2133991) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
PubChem CID2133991
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)c(C)c1
InChIInChI=1S/C21H21ClN2O2S/c1-13-5-10-19(14(2)11-13)26-12-20(25)24-16(4)21(15(3)23-24)27-18-8-6-17(22)7-9-18/h5-11H,12H2,1-4H3
InChIKeyRBAMUFUHDBGJQS-UHFFFAOYSA-N
XLogP5.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone (CID 2133991) is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)c(C)c1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is RBAMUFUHDBGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-13-5-10-19(14(2)11-13)26-12-20(25)24-16(4)21(15(3)23-24)27-18-8-6-17(22)7-9-18/h5-11H,12H2,1-4H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone?
1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 400.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 2133991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).