2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione

C7H9F3N2S — CID 62410033

IUPAC2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCC(C)n1[nH]c(C(F)(F)F)cc1=S
InChIInChI=1S/C7H9F3N2S/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3
InChIKeyXJZRMMYHZVKVEW-UHFFFAOYSA-N
MW210.22 g/mol
LogP3.15
Rot. Bonds1

About 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione

2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 62410033) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID62410033
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCC(C)n1[nH]c(C(F)(F)F)cc1=S
InChIInChI=1S/C7H9F3N2S/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3
InChIKeyXJZRMMYHZVKVEW-UHFFFAOYSA-N
XLogP3.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 62410033) is 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione is CC(C)n1[nH]c(C(F)(F)F)cc1=S.
What is the InChIKey of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is XJZRMMYHZVKVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3.
What are the key properties of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 210.22 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62410033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).