1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide

C10H13F3N4S — CID 106219067

IUPAC1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2(C(F)(F)F)CC2)c1C(N)=S
InChIInChI=1S/C10H13F3N4S/c1-5-6(7(14)18)8(17(2)16-5)15-9(3-4-9)10(11,12)13/h15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyPLCJZXIVFTXEQP-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.87
Rot. Bonds3

About 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide (PubChem CID 106219067) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide
PubChem CID106219067
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NC2(C(F)(F)F)CC2)c1C(N)=S
InChIInChI=1S/C10H13F3N4S/c1-5-6(7(14)18)8(17(2)16-5)15-9(3-4-9)10(11,12)13/h15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyPLCJZXIVFTXEQP-UHFFFAOYSA-N
XLogP1.87
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide (CID 106219067) is 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide is Cc1nn(C)c(NC2(C(F)(F)F)CC2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide?
The InChIKey is PLCJZXIVFTXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c1-5-6(7(14)18)8(17(2)16-5)15-9(3-4-9)10(11,12)13/h15H,3-4H2,1-2H3,(H2,14,18).
What are the key properties of 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide has a molecular weight of 278.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[1-(trifluoromethyl)cyclopropyl]amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 106219067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).