1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone

C20H20N2O2S — CID 1184200

IUPAC1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-14-9-11-17(12-10-14)24-13-19(23)22-16(3)20(15(2)21-22)25-18-7-5-4-6-8-18/h4-12H,13H2,1-3H3
InChIKeyBEPDVFMIIHMDBF-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.68
Rot. Bonds5

About 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone

1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone (PubChem CID 1184200) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone
PubChem CID1184200
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1
InChIInChI=1S/C20H20N2O2S/c1-14-9-11-17(12-10-14)24-13-19(23)22-16(3)20(15(2)21-22)25-18-7-5-4-6-8-18/h4-12H,13H2,1-3H3
InChIKeyBEPDVFMIIHMDBF-UHFFFAOYSA-N
XLogP4.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
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
2-(2,4-Dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 1090340
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-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-(4-methylphenoxy)ethan-1-one
CID 755798
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
1-[3,5-Dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1350638
1-[3,5-Dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1353008

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone (CID 1184200) is 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nc(C)c(Sc3ccccc3)c2C)cc1.
What is the InChIKey of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone?
The InChIKey is BEPDVFMIIHMDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-9-11-17(12-10-14)24-13-19(23)22-16(3)20(15(2)21-22)25-18-7-5-4-6-8-18/h4-12H,13H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone?
1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone has a molecular weight of 352.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 1184200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).