5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C16H12F3N3O4 — CID 1046582

IUPAC5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC
InChIInChI=1S/C16H12F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-7H,1-2H3,(H,23,24)
InChIKeyAPPISXLWZYHSDY-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.13
Rot. Bonds4

About 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 1046582) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID1046582
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC
InChIInChI=1S/C16H12F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-7H,1-2H3,(H,23,24)
InChIKeyAPPISXLWZYHSDY-UHFFFAOYSA-N
XLogP3.13
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 1046582) is 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is APPISXLWZYHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-7H,1-2H3,(H,23,24).
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 367.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 1046582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).