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

C16H18F3N3O3 — CID 137203711

IUPAC5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOC1=CCC(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)CC=C1
InChIInChI=1S/C16H18F3N3O3/c1-25-10-4-2-3-9(5-6-10)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h2,4,6,8-9,12-13,21H,3,5,7H2,1H3,(H,23,24)
InChIKeyCARRGXRJCVQMQF-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.37
Rot. Bonds3

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

5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203711) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203711
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCOC1=CCC(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)CC=C1
InChIInChI=1S/C16H18F3N3O3/c1-25-10-4-2-3-9(5-6-10)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h2,4,6,8-9,12-13,21H,3,5,7H2,1H3,(H,23,24)
InChIKeyCARRGXRJCVQMQF-UHFFFAOYSA-N
XLogP3.37
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 137203711) is 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is COC1=CCC(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)CC=C1.
What is the InChIKey of 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is CARRGXRJCVQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-25-10-4-2-3-9(5-6-10)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h2,4,6,8-9,12-13,21H,3,5,7H2,1H3,(H,23,24).
What are the key properties of 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).