2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone

C20H19ClN2O2S — CID 1185496

IUPAC2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3
InChIKeyJUKCDDCUPCSESK-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.33
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone

2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone (PubChem CID 1185496) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
PubChem CID1185496
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3
InChIKeyJUKCDDCUPCSESK-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.33
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
2-(2-Bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
CID 1325860
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-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
2-(4-chloro-2-methylphenoxy)-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone
CID 753828
1-[4-(4-Chlorophenylthio)-3,5-dimethylpyrazolyl]-2-phenoxyethan-1-one
CID 1186170
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
1-[4-(4-Chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 2133991
1-(3,5-Dimethylpyrazolyl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 2880812

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone (CID 1185496) is 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone is Cc1ccc(Sc2c(C)nn(C(=O)COc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The InChIKey is JUKCDDCUPCSESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-13-4-10-18(11-5-13)26-20-14(2)22-23(15(20)3)19(24)12-25-17-8-6-16(21)7-9-17/h4-11H,12H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone has a molecular weight of 386.90 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone is sourced from PubChem (CID 1185496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).