5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H17F3N4O4 — CID 1110965

IUPAC5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC
InChIInChI=1S/C21H17F3N4O4/c1-30-16-6-5-12(8-17(16)31-2)14-9-18(21(22,23)24)28-19(26-14)10-15(27-28)20(29)25-11-13-4-3-7-32-13/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyJRGHRLVWXOQJGK-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.96
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1110965) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1110965
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC
InChIInChI=1S/C21H17F3N4O4/c1-30-16-6-5-12(8-17(16)31-2)14-9-18(21(22,23)24)28-19(26-14)10-15(27-28)20(29)25-11-13-4-3-7-32-13/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyJRGHRLVWXOQJGK-UHFFFAOYSA-N
XLogP3.96
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1110965) is 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JRGHRLVWXOQJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-30-16-6-5-12(8-17(16)31-2)14-9-18(21(22,23)24)28-19(26-14)10-15(27-28)20(29)25-11-13-4-3-7-32-13/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 446.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).