[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H18F3N5O2S — CID 46366291

IUPAC[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCc1cc(C2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1
InChIInChI=1S/C21H18F3N5O2S/c1-2-12-9-16(31-27-12)15-5-3-7-28(15)20(30)14-11-19-25-13(17-6-4-8-32-17)10-18(21(22,23)24)29(19)26-14/h4,6,8-11,15H,2-3,5,7H2,1H3
InChIKeyZSKXCIAVTHOIDB-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.00
Rot. Bonds4

About [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 46366291) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID46366291
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCc1cc(C2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1
InChIInChI=1S/C21H18F3N5O2S/c1-2-12-9-16(31-27-12)15-5-3-7-28(15)20(30)14-11-19-25-13(17-6-4-8-32-17)10-18(21(22,23)24)29(19)26-14/h4,6,8-11,15H,2-3,5,7H2,1H3
InChIKeyZSKXCIAVTHOIDB-UHFFFAOYSA-N
XLogP5.00
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 46366291) is [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CCc1cc(C2CCCN2C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)on1.
What is the InChIKey of [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is ZSKXCIAVTHOIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-2-12-9-16(31-27-12)15-5-3-7-28(15)20(30)14-11-19-25-13(17-6-4-8-32-17)10-18(21(22,23)24)29(19)26-14/h4,6,8-11,15H,2-3,5,7H2,1H3.
What are the key properties of [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 461.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 46366291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).