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

C20H13BrF3N5O — CID 1100861

IUPAC3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C20H13BrF3N5O/c21-16-17(19(30)26-11-12-5-4-8-25-10-12)28-29-15(20(22,23)24)9-14(27-18(16)29)13-6-2-1-3-7-13/h1-10H,11H2,(H,26,30)
InChIKeyPSMJLZPOAJAKJU-UHFFFAOYSA-N
MW476.26 g/mol
LogP4.50
Rot. Bonds4

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

3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1100861) has the molecular formula C20H13BrF3N5O and a molecular weight of 476.26 g/mol. Its IUPAC name is 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1100861
Molecular FormulaC20H13BrF3N5O
Molecular Weight476.26 g/mol
Exact Mass475.03
IUPAC Name3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C20H13BrF3N5O/c21-16-17(19(30)26-11-12-5-4-8-25-10-12)28-29-15(20(22,23)24)9-14(27-18(16)29)13-6-2-1-3-7-13/h1-10H,11H2,(H,26,30)
InChIKeyPSMJLZPOAJAKJU-UHFFFAOYSA-N
XLogP4.50
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1100861) is 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PSMJLZPOAJAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N5O/c21-16-17(19(30)26-11-12-5-4-8-25-10-12)28-29-15(20(22,23)24)9-14(27-18(16)29)13-6-2-1-3-7-13/h1-10H,11H2,(H,26,30).
What are the key properties of 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 476.26 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1100861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).