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

C16H11ClF3N3O4 — CID 1113872

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3n2)cc1OC
InChIInChI=1S/C16H11ClF3N3O4/c1-26-9-4-3-7(5-10(9)27-2)8-6-11(16(18,19)20)23-14(21-8)12(17)13(22-23)15(24)25/h3-6H,1-2H3,(H,24,25)
InChIKeyFMHAKAVUCNNDMV-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.78
Rot. Bonds4

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

3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 1113872) has the molecular formula C16H11ClF3N3O4 and a molecular weight of 401.73 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID1113872
Molecular FormulaC16H11ClF3N3O4
Molecular Weight401.73 g/mol
Exact Mass401.04
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3n2)cc1OC
InChIInChI=1S/C16H11ClF3N3O4/c1-26-9-4-3-7(5-10(9)27-2)8-6-11(16(18,19)20)23-14(21-8)12(17)13(22-23)15(24)25/h3-6H,1-2H3,(H,24,25)
InChIKeyFMHAKAVUCNNDMV-UHFFFAOYSA-N
XLogP3.78
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 1113872) is 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-chloro-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)c(Cl)c3n2)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is FMHAKAVUCNNDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4/c1-26-9-4-3-7(5-10(9)27-2)8-6-11(16(18,19)20)23-14(21-8)12(17)13(22-23)15(24)25/h3-6H,1-2H3,(H,24,25).
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 401.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 1113872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).