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

C21H14F3N5O3 — CID 1259536

IUPAC5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)18-7-14(13-3-4-16-17(6-13)32-11-31-16)27-19-8-15(28-29(18)19)20(30)26-10-12-2-1-5-25-9-12/h1-9H,10-11H2,(H,26,30)
InChIKeyTWUNGOAWTMMSBI-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.47
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1259536) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1259536
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)18-7-14(13-3-4-16-17(6-13)32-11-31-16)27-19-8-15(28-29(18)19)20(30)26-10-12-2-1-5-25-9-12/h1-9H,10-11H2,(H,26,30)
InChIKeyTWUNGOAWTMMSBI-UHFFFAOYSA-N
XLogP3.47
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1259536) is 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccnc1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is TWUNGOAWTMMSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c22-21(23,24)18-7-14(13-3-4-16-17(6-13)32-11-31-16)27-19-8-15(28-29(18)19)20(30)26-10-12-2-1-5-25-9-12/h1-9H,10-11H2,(H,26,30).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1259536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).