1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole

C8H11F3N2S — CID 115650981

IUPAC1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCSCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2S/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3
InChIKeyUMKCWFUWQAZWII-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.65
Rot. Bonds4

About 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole

1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 115650981) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
PubChem CID115650981
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCSCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2S/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3
InChIKeyUMKCWFUWQAZWII-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazole, 1,3-dimethyl-
CID 79096
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-amine
CID 19616726
1H-Pyrazole, 1-ethenyl-3-methyl-
CID 3016825
1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 2780402
3-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)butanenitrile
CID 19616525
3-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)pentanenitrile
CID 25247439
1-Methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2780404
3-(Difluoromethyl)-1-methyl-1H-pyrazole
CID 54241061
3-(3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine
CID 19620743
1-Cyclopentyl-3-(trifluoromethyl)pyrazole
CID 66016918
(1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl)methanesulfonyl chloride
CID 131606659

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole (CID 115650981) is 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole is CSCCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UMKCWFUWQAZWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole?
1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 224.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115650981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).