[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

C6H6ClF3N2S — CID 20623931

IUPAC[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1Cl
InChIInChI=1S/C6H6ClF3N2S/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h13H,2H2,1H3
InChIKeyUVIHLFXLZISDPC-UHFFFAOYSA-N
MW230.64 g/mol
LogP2.52
Rot. Bonds1

About [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol

[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (PubChem CID 20623931) has the molecular formula C6H6ClF3N2S and a molecular weight of 230.64 g/mol. Its IUPAC name is [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
PubChem CID20623931
Molecular FormulaC6H6ClF3N2S
Molecular Weight230.64 g/mol
Exact Mass229.99
IUPAC Name[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
SMILESCn1nc(C(F)(F)F)c(CS)c1Cl
InChIInChI=1S/C6H6ClF3N2S/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h13H,2H2,1H3
InChIKeyUVIHLFXLZISDPC-UHFFFAOYSA-N
XLogP2.52
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 52.52
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

5-chloro-4-(chloromethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 43156578
1-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine hydrochloride
CID 165895856
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 3722932
5-chloro-1,3,4-trimethyl-1H-pyrazole
CID 21766262
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1478483
5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559906
5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475821
(NZ)-N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 5524340
4-bromomethyl-5-chloro-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 11425907
(1-tert-butyl-5-chloro-3-trifluoromethyl-1H-pyrazol-4-yl)-methanethiol
CID 17862846
4-bromomethyl-5-chloro-3-difluoromethyl-1-methyl-1H-pyrazole
CID 17862858
5-chloro-1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 22087346

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The IUPAC name of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol (CID 20623931) is [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol.
What is the SMILES notation for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The canonical SMILES for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is Cn1nc(C(F)(F)F)c(CS)c1Cl.
What is the InChIKey of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
The InChIKey is UVIHLFXLZISDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2S/c1-12-5(7)3(2-13)4(11-12)6(8,9)10/h13H,2H2,1H3.
What are the key properties of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol?
[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol has a molecular weight of 230.64 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol is sourced from PubChem (CID 20623931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).