1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide

C10H10F3N5S — CID 63758640

IUPAC1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(-n2ccc(C(F)(F)F)n2)c1C(N)=S
InChIInChI=1S/C10H10F3N5S/c1-5-7(8(14)19)9(17(2)15-5)18-4-3-6(16-18)10(11,12)13/h3-4H,1-2H3,(H2,14,19)
InChIKeyUZILILHYDKWOLV-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.57
Rot. Bonds2

About 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide

1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide (PubChem CID 63758640) has the molecular formula C10H10F3N5S and a molecular weight of 289.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide
PubChem CID63758640
Molecular FormulaC10H10F3N5S
Molecular Weight289.29 g/mol
Exact Mass289.06
IUPAC Name1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(-n2ccc(C(F)(F)F)n2)c1C(N)=S
InChIInChI=1S/C10H10F3N5S/c1-5-7(8(14)19)9(17(2)15-5)18-4-3-6(16-18)10(11,12)13/h3-4H,1-2H3,(H2,14,19)
InChIKeyUZILILHYDKWOLV-UHFFFAOYSA-N
XLogP1.57
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide (CID 63758640) is 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide is Cc1nn(C)c(-n2ccc(C(F)(F)F)n2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide?
The InChIKey is UZILILHYDKWOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5S/c1-5-7(8(14)19)9(17(2)15-5)18-4-3-6(16-18)10(11,12)13/h3-4H,1-2H3,(H2,14,19).
What are the key properties of 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide has a molecular weight of 289.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazole-4-carbothioamide is sourced from PubChem (CID 63758640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).