4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

C9H12ClF3N2S — CID 116617097

IUPAC4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1nn(CCSC(F)(F)F)c(C)c1CCl
InChIInChI=1S/C9H12ClF3N2S/c1-6-8(5-10)7(2)15(14-6)3-4-16-9(11,12)13/h3-5H2,1-2H3
InChIKeyWAELHURBDSARPC-UHFFFAOYSA-N
MW272.72 g/mol
LogP3.49
Rot. Bonds4

About 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (PubChem CID 116617097) has the molecular formula C9H12ClF3N2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
PubChem CID116617097
Molecular FormulaC9H12ClF3N2S
Molecular Weight272.72 g/mol
Exact Mass272.04
IUPAC Name4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1nn(CCSC(F)(F)F)c(C)c1CCl
InChIInChI=1S/C9H12ClF3N2S/c1-6-8(5-10)7(2)15(14-6)3-4-16-9(11,12)13/h3-5H2,1-2H3
InChIKeyWAELHURBDSARPC-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloroethyl)-1,3,5-trimethyl-1H-pyrazole
CID 23005969
4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
CID 61058310
4-(1-Bromo-2-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 22380989
4-(2-Bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 22380992
4-(1,2-Dichloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 22380993
5-chloromethyl-3-(5-cyano-1-ethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934878
3,4,5-Trimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 57871986
4-(1,1-Dichloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 69521832
4-(1-Bromo-1-chloroethyl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 69522274
1,4-Diethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 70988309
1-Ethyl-4,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 89861408
2-Propan-2-yl-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-c]pyrazole
CID 90162132

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The IUPAC name of 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (CID 116617097) is 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.
What is the SMILES notation for 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The canonical SMILES for 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is Cc1nn(CCSC(F)(F)F)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The InChIKey is WAELHURBDSARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2S/c1-6-8(5-10)7(2)15(14-6)3-4-16-9(11,12)13/h3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole has a molecular weight of 272.72 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is sourced from PubChem (CID 116617097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).