3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

C7H9F3N2S — CID 116618220

IUPAC3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1ccn(CCSC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2S/c1-6-2-3-12(11-6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyKJMSYFMBRXBMGO-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.44
Rot. Bonds3

About 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (PubChem CID 116618220) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
PubChem CID116618220
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1ccn(CCSC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2S/c1-6-2-3-12(11-6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyKJMSYFMBRXBMGO-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazole, 1,3-dimethyl-
CID 79096
1,5-Dimethylpyrazole
CID 136502
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
1-Ethenyl-5-methyl-1h-pyrazole
CID 186634
1H-Pyrazole, 1-ethenyl-3-methyl-
CID 3016825
1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 2780402
1-(3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-2-amine
CID 19616395
2-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]ethanamine
CID 19620741
[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]methanamine
CID 60136536
(1-methyl-1H-pyrazol-3-yl)methanesulfonamide
CID 82869913
1-[1-(difluoromethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
CID 90486237
3-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)butanenitrile
CID 19616525

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (CID 116618220) is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is Cc1ccn(CCSC(F)(F)F)n1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The InChIKey is KJMSYFMBRXBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-6-2-3-12(11-6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole has a molecular weight of 210.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is sourced from PubChem (CID 116618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).