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

C22H15F3N4O3 — CID 5197072

IUPAC5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)19-9-15(14-6-7-17-18(8-14)32-12-31-17)27-20-10-16(28-29(19)20)21(30)26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,30)
InChIKeyMCYDSJIOVBJRGR-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.07
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5197072) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5197072
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)19-9-15(14-6-7-17-18(8-14)32-12-31-17)27-20-10-16(28-29(19)20)21(30)26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,30)
InChIKeyMCYDSJIOVBJRGR-UHFFFAOYSA-N
XLogP4.07
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5197072) is 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MCYDSJIOVBJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)19-9-15(14-6-7-17-18(8-14)32-12-31-17)27-20-10-16(28-29(19)20)21(30)26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 440.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-benzyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5197072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).