5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide

C9H8ClF3N6S — CID 54286694

IUPAC5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide
SMILESCn1nc(-n2nc(Cl)c(C(N)=S)c2N)cc1C(F)(F)F
InChIInChI=1S/C9H8ClF3N6S/c1-18-3(9(11,12)13)2-4(16-18)19-7(14)5(8(15)20)6(10)17-19/h2H,14H2,1H3,(H2,15,20)
InChIKeyRUPLNQFPGKSWGS-UHFFFAOYSA-N
MW324.72 g/mol
LogP1.49
Rot. Bonds2

About 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide

5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide (PubChem CID 54286694) has the molecular formula C9H8ClF3N6S and a molecular weight of 324.72 g/mol. Its IUPAC name is 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide
PubChem CID54286694
Molecular FormulaC9H8ClF3N6S
Molecular Weight324.72 g/mol
Exact Mass324.02
IUPAC Name5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide
SMILESCn1nc(-n2nc(Cl)c(C(N)=S)c2N)cc1C(F)(F)F
InChIInChI=1S/C9H8ClF3N6S/c1-18-3(9(11,12)13)2-4(16-18)19-7(14)5(8(15)20)6(10)17-19/h2H,14H2,1H3,(H2,15,20)
InChIKeyRUPLNQFPGKSWGS-UHFFFAOYSA-N
XLogP1.49
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide?
The IUPAC name of 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide (CID 54286694) is 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide.
What is the SMILES notation for 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide?
The canonical SMILES for 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide is Cn1nc(-n2nc(Cl)c(C(N)=S)c2N)cc1C(F)(F)F.
What is the InChIKey of 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide?
The InChIKey is RUPLNQFPGKSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N6S/c1-18-3(9(11,12)13)2-4(16-18)19-7(14)5(8(15)20)6(10)17-19/h2H,14H2,1H3,(H2,15,20).
What are the key properties of 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide?
5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide has a molecular weight of 324.72 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrazole-4-carbothioamide is sourced from PubChem (CID 54286694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).