3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole

C13H16N2S — CID 3838666

IUPAC3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole
SMILESCc1cc(C)n(C(C)Sc2ccccc2)n1
InChIInChI=1S/C13H16N2S/c1-10-9-11(2)15(14-10)12(3)16-13-7-5-4-6-8-13/h4-9,12H,1-3H3
InChIKeyCUGNANHKQJVEHI-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.81
Rot. Bonds3

About 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole

3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole (PubChem CID 3838666) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole
PubChem CID3838666
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole
SMILESCc1cc(C)n(C(C)Sc2ccccc2)n1
InChIInChI=1S/C13H16N2S/c1-10-9-11(2)15(14-10)12(3)16-13-7-5-4-6-8-13/h4-9,12H,1-3H3
InChIKeyCUGNANHKQJVEHI-UHFFFAOYSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
2-(1,3,5-Trimethylpyrazol-4-yl)sulfanylaniline
CID 2302355
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-2-((4-fluorophenyl)thio)acetamide
CID 49678045
1-[[1-[2-(Benzenesulfonyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 53617275
(NZ)-N-[1-(2,5-dimethylpyrazol-3-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230149
(NZ)-N-[1-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230150
(NZ)-N-[1-(3-tert-butyl-1-methylpyrazol-5-yl)-2-phenylsulfanylethylidene]hydroxylamine
CID 136230151
(NZ)-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230153
(NZ)-N-[2-phenylsulfanyl-1-[1-propyl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230167
(NZ)-N-[2-phenylsulfanyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]ethylidene]hydroxylamine
CID 136230168
(NZ)-N-[1-[1-butan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230169
(NZ)-N-[1-[1-pentan-3-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-phenylsulfanylethylidene]hydroxylamine
CID 136230170

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole (CID 3838666) is 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole is Cc1cc(C)n(C(C)Sc2ccccc2)n1.
What is the InChIKey of 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole?
The InChIKey is CUGNANHKQJVEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-9-11(2)15(14-10)12(3)16-13-7-5-4-6-8-13/h4-9,12H,1-3H3.
What are the key properties of 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole?
3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole has a molecular weight of 232.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(1-phenylsulfanylethyl)pyrazole is sourced from PubChem (CID 3838666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).