5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C17H21F3N4S — CID 46955753

IUPAC5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(C3CCCN3C3CCSCC3)cc2n1
InChIInChI=1S/C17H21F3N4S/c1-11-9-15(17(18,19)20)24-16(21-11)10-13(22-24)14-3-2-6-23(14)12-4-7-25-8-5-12/h9-10,12,14H,2-8H2,1H3
InChIKeyDCEHVJLFPQKODK-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.09
Rot. Bonds2

About 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 46955753) has the molecular formula C17H21F3N4S and a molecular weight of 370.44 g/mol. Its IUPAC name is 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID46955753
Molecular FormulaC17H21F3N4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC Name5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(F)(F)F)n2nc(C3CCCN3C3CCSCC3)cc2n1
InChIInChI=1S/C17H21F3N4S/c1-11-9-15(17(18,19)20)24-16(21-11)10-13(22-24)14-3-2-6-23(14)12-4-7-25-8-5-12/h9-10,12,14H,2-8H2,1H3
InChIKeyDCEHVJLFPQKODK-UHFFFAOYSA-N
XLogP4.09
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 46955753) is 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(C(F)(F)F)n2nc(C3CCCN3C3CCSCC3)cc2n1.
What is the InChIKey of 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is DCEHVJLFPQKODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S/c1-11-9-15(17(18,19)20)24-16(21-11)10-13(22-24)14-3-2-6-23(14)12-4-7-25-8-5-12/h9-10,12,14H,2-8H2,1H3.
What are the key properties of 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 370.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(thian-4-yl)pyrrolidin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46955753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).