3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol

C7H5F3N2S — CID 169486486

IUPAC3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol
SMILESFC(F)(F)c1[nH]ncc1C#CCS
InChIInChI=1S/C7H5F3N2S/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,3H2,(H,11,12)
InChIKeyGZKFPAKPUHQTTM-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.71
Rot. Bonds

About 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol

3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol (PubChem CID 169486486) has the molecular formula C7H5F3N2S and a molecular weight of 206.19 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol
PubChem CID169486486
Molecular FormulaC7H5F3N2S
Molecular Weight206.19 g/mol
Exact Mass206.01
IUPAC Name3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol
SMILESFC(F)(F)c1[nH]ncc1C#CCS
InChIInChI=1S/C7H5F3N2S/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,3H2,(H,11,12)
InChIKeyGZKFPAKPUHQTTM-UHFFFAOYSA-N
XLogP1.71
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol?
The IUPAC name of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol (CID 169486486) is 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol is FC(F)(F)c1[nH]ncc1C#CCS.
What is the InChIKey of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol?
The InChIKey is GZKFPAKPUHQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2S/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,3H2,(H,11,12).
What are the key properties of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol?
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol has a molecular weight of 206.19 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-yne-1-thiol is sourced from PubChem (CID 169486486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).