3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H14BrF3N4O2S — CID 2860704

IUPAC3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C17H14BrF3N4O2S/c18-13-14(16(26)22-8-9-3-1-5-27-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-2-6-28-11/h2,4,6-7,9H,1,3,5,8H2,(H,22,26)
InChIKeyMHDMOYDLWNOVAF-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.15
Rot. Bonds4

About 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2860704) has the molecular formula C17H14BrF3N4O2S and a molecular weight of 475.29 g/mol. Its IUPAC name is 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2860704
Molecular FormulaC17H14BrF3N4O2S
Molecular Weight475.29 g/mol
Exact Mass474.00
IUPAC Name3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C17H14BrF3N4O2S/c18-13-14(16(26)22-8-9-3-1-5-27-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-2-6-28-11/h2,4,6-7,9H,1,3,5,8H2,(H,22,26)
InChIKeyMHDMOYDLWNOVAF-UHFFFAOYSA-N
XLogP4.15
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2860704) is 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br.
What is the InChIKey of 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MHDMOYDLWNOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O2S/c18-13-14(16(26)22-8-9-3-1-5-27-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-2-6-28-11/h2,4,6-7,9H,1,3,5,8H2,(H,22,26).
What are the key properties of 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 475.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2860704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).