3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol

C5H2F6N2S — CID 123274784

IUPAC3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13)
InChIKeyHGYWQTFDLVHNFG-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.74
Rot. Bonds

About 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol

3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol (PubChem CID 123274784) has the molecular formula C5H2F6N2S and a molecular weight of 236.14 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
PubChem CID123274784
Molecular FormulaC5H2F6N2S
Molecular Weight236.14 g/mol
Exact Mass235.98
IUPAC Name3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol
SMILESFC(F)(F)c1n[nH]c(C(F)(F)F)c1S
InChIInChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13)
InChIKeyHGYWQTFDLVHNFG-UHFFFAOYSA-N
XLogP2.74
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 155905780
oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
CID 13245511
4-phenyl-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 15075858
6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
CID 602290
4-(3-methylphenyl)-3,5-bis(trifluoromethyl)-1H-pyrazole
CID 91117233
5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine;hydrochloride
CID 165431141
trimethyl-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethynyl]silane
CID 147192485
4-ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole;propane
CID 163231919
3-(trifluoromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;hydrochloride
CID 54772410
3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 115030401
(6S)-6-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 170413494
[3-(trifluoromethyl)-2H-indazol-7-yl]methanamine
CID 105468296

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The IUPAC name of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol (CID 123274784) is 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The canonical SMILES for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol is FC(F)(F)c1n[nH]c(C(F)(F)F)c1S.
What is the InChIKey of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
The InChIKey is HGYWQTFDLVHNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6N2S/c6-4(7,8)2-1(14)3(13-12-2)5(9,10)11/h14H,(H,12,13).
What are the key properties of 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol?
3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol has a molecular weight of 236.14 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-1H-pyrazole-4-thiol is sourced from PubChem (CID 123274784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).