3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H14BrF3N4O2 — CID 1036777

IUPAC3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br
InChIInChI=1S/C16H14BrF3N4O2/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25)
InChIKeyOJFILPYCPULGFB-UHFFFAOYSA-N
MW431.21 g/mol
LogP4.30
Rot. Bonds2

About 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1036777) has the molecular formula C16H14BrF3N4O2 and a molecular weight of 431.21 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1036777
Molecular FormulaC16H14BrF3N4O2
Molecular Weight431.21 g/mol
Exact Mass430.03
IUPAC Name3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br
InChIInChI=1S/C16H14BrF3N4O2/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25)
InChIKeyOJFILPYCPULGFB-UHFFFAOYSA-N
XLogP4.30
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1036777) is 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br.
What is the InChIKey of 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OJFILPYCPULGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O2/c1-15(2,3)22-14(25)12-11(17)13-21-8(9-5-4-6-26-9)7-10(16(18,19)20)24(13)23-12/h4-7H,1-3H3,(H,22,25).
What are the key properties of 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 431.21 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1036777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).