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

C16H12F3N3O2 — CID 4771477

IUPAC5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1
InChIInChI=1S/C16H12F3N3O2/c1-2-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24/h3-8H,2H2,1H3,(H,23,24)
InChIKeyMKDOXRWEOJRIBH-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.68
Rot. Bonds3

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

5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 4771477) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID4771477
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1
InChIInChI=1S/C16H12F3N3O2/c1-2-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24/h3-8H,2H2,1H3,(H,23,24)
InChIKeyMKDOXRWEOJRIBH-UHFFFAOYSA-N
XLogP3.68
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 4771477) is 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is MKDOXRWEOJRIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-2-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24/h3-8H,2H2,1H3,(H,23,24).
What are the key properties of 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 335.29 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 4771477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).