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

C19H18N2O2S — CID 752125

IUPAC1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14-19(24-17-11-7-4-8-12-17)15(2)21(20-14)18(22)13-23-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyNBPFQEFUKLKHAU-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.37
Rot. Bonds5

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

1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone (PubChem CID 752125) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone
PubChem CID752125
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone
SMILESCc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-14-19(24-17-11-7-4-8-12-17)15(2)21(20-14)18(22)13-23-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyNBPFQEFUKLKHAU-UHFFFAOYSA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
CID 1325860
1-{3,5-dimethyl-4-[(4-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 2136462
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
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
2-(4-methoxyphenoxy)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanone
CID 17620564
Ethanone, 2-(2-fluorophenoxy)-1-(3,5-dimethyl-1-pyrazolyl)-
CID 573326
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-phenoxyethanone
CID 667849

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone (CID 752125) is 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone is Cc1nn(C(=O)COc2ccccc2)c(C)c1Sc1ccccc1.
What is the InChIKey of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone?
The InChIKey is NBPFQEFUKLKHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-19(24-17-11-7-4-8-12-17)15(2)21(20-14)18(22)13-23-16-9-5-3-6-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone?
1-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-phenoxyethanone has a molecular weight of 338.43 g/mol, XLogP of 4.37, 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-phenoxyethanone is sourced from PubChem (CID 752125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).