5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C18H12F3N3OS2 — CID 134852630

IUPAC5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Sc2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1
InChIInChI=1S/C18H12F3N3OS2/c1-25-11-4-6-12(7-5-11)27-17-10-15(18(19,20)21)24-16(22-17)9-13(23-24)14-3-2-8-26-14/h2-10H,1H3
InChIKeyAUGCMOXJJUCAIX-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.64
Rot. Bonds4

About 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 134852630) has the molecular formula C18H12F3N3OS2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID134852630
Molecular FormulaC18H12F3N3OS2
Molecular Weight407.44 g/mol
Exact Mass407.04
IUPAC Name5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Sc2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1
InChIInChI=1S/C18H12F3N3OS2/c1-25-11-4-6-12(7-5-11)27-17-10-15(18(19,20)21)24-16(22-17)9-13(23-24)14-3-2-8-26-14/h2-10H,1H3
InChIKeyAUGCMOXJJUCAIX-UHFFFAOYSA-N
XLogP5.64
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 134852630) is 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(Sc2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is AUGCMOXJJUCAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3OS2/c1-25-11-4-6-12(7-5-11)27-17-10-15(18(19,20)21)24-16(22-17)9-13(23-24)14-3-2-8-26-14/h2-10H,1H3.
What are the key properties of 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 407.44 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfanyl-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134852630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).