1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide

C8H10F3N3OS — CID 63758793

IUPAC1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C8H10F3N3OS/c1-4-5(6(12)16)7(14(2)13-4)15-3-8(9,10)11/h3H2,1-2H3,(H2,12,16)
InChIKeyFHJADCJJAGNVAS-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.30
Rot. Bonds3

About 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide (PubChem CID 63758793) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
PubChem CID63758793
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(OCC(F)(F)F)c1C(N)=S
InChIInChI=1S/C8H10F3N3OS/c1-4-5(6(12)16)7(14(2)13-4)15-3-8(9,10)11/h3H2,1-2H3,(H2,12,16)
InChIKeyFHJADCJJAGNVAS-UHFFFAOYSA-N
XLogP1.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide (CID 63758793) is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide is Cc1nn(C)c(OCC(F)(F)F)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide?
The InChIKey is FHJADCJJAGNVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c1-4-5(6(12)16)7(14(2)13-4)15-3-8(9,10)11/h3H2,1-2H3,(H2,12,16).
What are the key properties of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide has a molecular weight of 253.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide is sourced from PubChem (CID 63758793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).