3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H13Br2F3N4O2S — CID 3359169

IUPAC3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br
InChIInChI=1S/C17H13Br2F3N4O2S/c18-8-4-11(29-7-8)10-5-12(17(20,21)22)26-15(24-10)13(19)14(25-26)16(27)23-6-9-2-1-3-28-9/h4-5,7,9H,1-3,6H2,(H,23,27)
InChIKeyWSFKFFOQNIAHLJ-UHFFFAOYSA-N
MW554.19 g/mol
LogP4.91
Rot. Bonds4

About 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3359169) has the molecular formula C17H13Br2F3N4O2S and a molecular weight of 554.19 g/mol. Its IUPAC name is 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3359169
Molecular FormulaC17H13Br2F3N4O2S
Molecular Weight554.19 g/mol
Exact Mass551.91
IUPAC Name3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br
InChIInChI=1S/C17H13Br2F3N4O2S/c18-8-4-11(29-7-8)10-5-12(17(20,21)22)26-15(24-10)13(19)14(25-26)16(27)23-6-9-2-1-3-28-9/h4-5,7,9H,1-3,6H2,(H,23,27)
InChIKeyWSFKFFOQNIAHLJ-UHFFFAOYSA-N
XLogP4.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3359169) is 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cc(Br)cs3)nc2c1Br.
What is the InChIKey of 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WSFKFFOQNIAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F3N4O2S/c18-8-4-11(29-7-8)10-5-12(17(20,21)22)26-15(24-10)13(19)14(25-26)16(27)23-6-9-2-1-3-28-9/h4-5,7,9H,1-3,6H2,(H,23,27).
What are the key properties of 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 554.19 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3359169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).