5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide

C9H4F6N4S — CID 2820985

IUPAC5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C9H4F6N4S/c10-8(11,12)4-1-5(9(13,14)15)19-7(18-4)3(2-17-19)6(16)20/h1-2H,(H2,16,20)
InChIKeyZOTNDUXURPDCEX-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.40
Rot. Bonds1

About 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide

5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide (PubChem CID 2820985) has the molecular formula C9H4F6N4S and a molecular weight of 314.21 g/mol. Its IUPAC name is 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide
PubChem CID2820985
Molecular FormulaC9H4F6N4S
Molecular Weight314.21 g/mol
Exact Mass314.01
IUPAC Name5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C9H4F6N4S/c10-8(11,12)4-1-5(9(13,14)15)19-7(18-4)3(2-17-19)6(16)20/h1-2H,(H2,16,20)
InChIKeyZOTNDUXURPDCEX-UHFFFAOYSA-N
XLogP2.40
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.40
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 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The IUPAC name of 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide (CID 2820985) is 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide.
What is the SMILES notation for 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The canonical SMILES for 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide is NC(=S)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12.
What is the InChIKey of 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The InChIKey is ZOTNDUXURPDCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N4S/c10-8(11,12)4-1-5(9(13,14)15)19-7(18-4)3(2-17-19)6(16)20/h1-2H,(H2,16,20).
What are the key properties of 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide has a molecular weight of 314.21 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbothioamide is sourced from PubChem (CID 2820985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).