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

C21H19F3N6OS — CID 46266455

IUPAC[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCn1nccc1C1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C21H19F3N6OS/c1-2-29-16(7-8-25-29)15-5-3-9-28(15)20(31)13-12-26-30-18(21(22,23)24)11-14(27-19(13)30)17-6-4-10-32-17/h4,6-8,10-12,15H,2-3,5,9H2,1H3
InChIKeyVDSQUTTXYQOFGV-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.67
Rot. Bonds4

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

[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 46266455) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID46266455
Molecular FormulaC21H19F3N6OS
Molecular Weight460.49 g/mol
Exact Mass460.13
IUPAC Name[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCCn1nccc1C1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C21H19F3N6OS/c1-2-29-16(7-8-25-29)15-5-3-9-28(15)20(31)13-12-26-30-18(21(22,23)24)11-14(27-19(13)30)17-6-4-10-32-17/h4,6-8,10-12,15H,2-3,5,9H2,1H3
InChIKeyVDSQUTTXYQOFGV-UHFFFAOYSA-N
XLogP4.67
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 46266455) is [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CCn1nccc1C1CCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.
What is the InChIKey of [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VDSQUTTXYQOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-2-29-16(7-8-25-29)15-5-3-9-28(15)20(31)13-12-26-30-18(21(22,23)24)11-14(27-19(13)30)17-6-4-10-32-17/h4,6-8,10-12,15H,2-3,5,9H2,1H3.
What are the key properties of [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 460.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 46266455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).