3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H13Br2F3N4O2 — CID 4559949

IUPAC3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br)c1ccccc1
InChIInChI=1S/C20H13Br2F3N4O2/c1-10(11-5-3-2-4-6-11)26-19(30)17-16(22)18-27-12(13-7-8-15(21)31-13)9-14(20(23,24)25)29(18)28-17/h2-10H,1H3,(H,26,30)
InChIKeyNQYYYNJDPDFTFF-UHFFFAOYSA-N
MW558.15 g/mol
LogP6.02
Rot. Bonds4

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

3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4559949) has the molecular formula C20H13Br2F3N4O2 and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4559949
Molecular FormulaC20H13Br2F3N4O2
Molecular Weight558.15 g/mol
Exact Mass555.94
IUPAC Name3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCC(NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br)c1ccccc1
InChIInChI=1S/C20H13Br2F3N4O2/c1-10(11-5-3-2-4-6-11)26-19(30)17-16(22)18-27-12(13-7-8-15(21)31-13)9-14(20(23,24)25)29(18)28-17/h2-10H,1H3,(H,26,30)
InChIKeyNQYYYNJDPDFTFF-UHFFFAOYSA-N
XLogP6.02
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4559949) is 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br)c1ccccc1.
What is the InChIKey of 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NQYYYNJDPDFTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2F3N4O2/c1-10(11-5-3-2-4-6-11)26-19(30)17-16(22)18-27-12(13-7-8-15(21)31-13)9-14(20(23,24)25)29(18)28-17/h2-10H,1H3,(H,26,30).
What are the key properties of 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 558.15 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(5-bromofuran-2-yl)-N-(1-phenylethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4559949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).