5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C15H14F3N3O3 — CID 2964199

IUPAC5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1
InChIInChI=1S/C15H14F3N3O3/c1-24-9-4-2-3-8(5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
InChIKeyLSTMQXHIFRUHAC-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.25
Rot. Bonds3

About 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 2964199) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID2964199
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1
InChIInChI=1S/C15H14F3N3O3/c1-24-9-4-2-3-8(5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
InChIKeyLSTMQXHIFRUHAC-UHFFFAOYSA-N
XLogP3.25
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
(5r,7s)-5-(4-Ethylphenyl)-N-(4-Methoxybenzyl)-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567079
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid sec-butylamide
CID 650644
N-tert-butyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143703
7-(Trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 659497
5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2884086
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2945358
5-(3-Methoxy-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 646018
5-(3-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 653953
N-benzyl-5-(3,4-dimethoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2883890
N-(tert-butyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2884534
5-(3-Methoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 2964174

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 2964199) is 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LSTMQXHIFRUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-24-9-4-2-3-8(5-9)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23).
What are the key properties of 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 2964199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).