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

C19H11Br2F3N4O2 — CID 1044759

IUPACN-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIInChI=1S/C19H11Br2F3N4O2/c20-14-7-6-12(30-14)11-8-13(19(22,23)24)28-17(26-11)15(21)16(27-28)18(29)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,29)
InChIKeyJIKRSLABDXLFPE-UHFFFAOYSA-N
MW544.13 g/mol
LogP5.46
Rot. Bonds4

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

N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1044759) has the molecular formula C19H11Br2F3N4O2 and a molecular weight of 544.13 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1044759
Molecular FormulaC19H11Br2F3N4O2
Molecular Weight544.13 g/mol
Exact Mass541.92
IUPAC NameN-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIInChI=1S/C19H11Br2F3N4O2/c20-14-7-6-12(30-14)11-8-13(19(22,23)24)28-17(26-11)15(21)16(27-28)18(29)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,29)
InChIKeyJIKRSLABDXLFPE-UHFFFAOYSA-N
XLogP5.46
TPSA72.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1044759) is N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br.
What is the InChIKey of N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JIKRSLABDXLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2F3N4O2/c20-14-7-6-12(30-14)11-8-13(19(22,23)24)28-17(26-11)15(21)16(27-28)18(29)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,29).
What are the key properties of N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 544.13 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-5-(5-bromofuran-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).