4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

C12H18ClF3N2S — CID 116618017

IUPAC4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCCc1nn(CCSC(F)(F)F)c(CC)c1C(C)Cl
InChIInChI=1S/C12H18ClF3N2S/c1-4-9-11(8(3)13)10(5-2)18(17-9)6-7-19-12(14,15)16/h8H,4-7H2,1-3H3
InChIKeyHIAAOTNSEBYJED-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.56
Rot. Bonds6

About 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (PubChem CID 116618017) has the molecular formula C12H18ClF3N2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
PubChem CID116618017
Molecular FormulaC12H18ClF3N2S
Molecular Weight314.80 g/mol
Exact Mass314.08
IUPAC Name4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCCc1nn(CCSC(F)(F)F)c(CC)c1C(C)Cl
InChIInChI=1S/C12H18ClF3N2S/c1-4-9-11(8(3)13)10(5-2)18(17-9)6-7-19-12(14,15)16/h8H,4-7H2,1-3H3
InChIKeyHIAAOTNSEBYJED-UHFFFAOYSA-N
XLogP4.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.56
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

1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-ethylethanamine
CID 116618002
1-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 116618001
1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82699491
4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 82699338
2-[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116618024
4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077
N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 116617995
N-[[3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]methyl]propan-1-amine
CID 116617998
1-[3,5-diethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]ethanol
CID 82697397
1-[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]ethanamine
CID 82696919
4-(1-chloroethyl)-1-[(4-chloro-3-fluorophenyl)methyl]-3,5-diethylpyrazole
CID 107887246
1-[(3-bromo-5-fluorophenyl)methyl]-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82698888

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (CID 116618017) is 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is CCc1nn(CCSC(F)(F)F)c(CC)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The InChIKey is HIAAOTNSEBYJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N2S/c1-4-9-11(8(3)13)10(5-2)18(17-9)6-7-19-12(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole has a molecular weight of 314.80 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is sourced from PubChem (CID 116618017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).