[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol

C13H13F3N2S — CID 82527607

IUPAC[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCc1ccc(-n2ncc(CS)c2C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3N2S/c1-8-3-4-11(5-9(8)2)18-12(13(14,15)16)10(7-19)6-17-18/h3-6,19H,7H2,1-2H3
InChIKeyXHECYTVYMYLBQF-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.94
Rot. Bonds2

About [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol

[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol (PubChem CID 82527607) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol
PubChem CID82527607
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCc1ccc(-n2ncc(CS)c2C(F)(F)F)cc1C
InChIInChI=1S/C13H13F3N2S/c1-8-3-4-11(5-9(8)2)18-12(13(14,15)16)10(7-19)6-17-18/h3-6,19H,7H2,1-2H3
InChIKeyXHECYTVYMYLBQF-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 82527606
[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol
CID 82528469
1-[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanamine
CID 82527601
4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66436395
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441057
4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanamine
CID 66440508
4-(chloromethyl)-1-(2,4-dimethylphenyl)-5-(trifluoromethyl)pyrazole
CID 66437277

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol (CID 82527607) is [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol is Cc1ccc(-n2ncc(CS)c2C(F)(F)F)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The InChIKey is XHECYTVYMYLBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-8-3-4-11(5-9(8)2)18-12(13(14,15)16)10(7-19)6-17-18/h3-6,19H,7H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol?
[1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol has a molecular weight of 286.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 82527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).