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

C14H9F3N4S — CID 2741039

IUPAC7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12
InChIInChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-7H,(H2,18,22)
InChIKeyPZHRKFHBPRIYNS-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.05
Rot. Bonds2

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

7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (PubChem CID 2741039) has the molecular formula C14H9F3N4S and a molecular weight of 322.32 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
PubChem CID2741039
Molecular FormulaC14H9F3N4S
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Name7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESNC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12
InChIInChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-7H,(H2,18,22)
InChIKeyPZHRKFHBPRIYNS-UHFFFAOYSA-N
XLogP3.05
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.05
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 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The IUPAC name of 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (CID 2741039) is 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.
What is the SMILES notation for 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The canonical SMILES for 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is NC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12.
What is the InChIKey of 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The InChIKey is PZHRKFHBPRIYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4S/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-7H,(H2,18,22).
What are the key properties of 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide has a molecular weight of 322.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is sourced from PubChem (CID 2741039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).