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

C19H17ClN2O2S — CID 1186170

IUPAC1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-13-19(25-17-10-8-15(20)9-11-17)14(2)22(21-13)18(23)12-24-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyISXZONPEGARYDB-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.02
Rot. Bonds5

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

1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone (PubChem CID 1186170) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone
PubChem CID1186170
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O2S/c1-13-19(25-17-10-8-15(20)9-11-17)14(2)22(21-13)18(23)12-24-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyISXZONPEGARYDB-UHFFFAOYSA-N
XLogP5.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-1-(phenoxyacetyl)-4-(phenylthio)-1H-pyrazole
CID 752125
1-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 1186174
1-(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1191530
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1351690
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1184198
1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
2-(4-chlorophenoxy)-1-{3,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}ethan-1-one
CID 1350605
1-[(4-chlorophenoxy)acetyl]-3,5-dimethyl-4-[(4-nitrophenyl)thio]-1H-pyrazole
CID 1351591
3,5-dimethyl-4-[(4-nitrophenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1540806
1-[4-(4-Chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 2133991
4-[(4-bromophenyl)sulfanyl]-1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 1186177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone (CID 1186170) is 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone is Cc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is ISXZONPEGARYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-13-19(25-17-10-8-15(20)9-11-17)14(2)22(21-13)18(23)12-24-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone?
1-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 372.88 g/mol, XLogP of 5.02, 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-phenoxyethanone is sourced from PubChem (CID 1186170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).