3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C16H15ClF3N3O4 — CID 2884651

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3N2)cc1OC
InChIInChI=1S/C16H15ClF3N3O4/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/h3-5,8,11,21H,6H2,1-2H3,(H,24,25)
InChIKeyJJDPPMCQLFWVDK-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.91
Rot. Bonds4

About 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 2884651) has the molecular formula C16H15ClF3N3O4 and a molecular weight of 405.76 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID2884651
Molecular FormulaC16H15ClF3N3O4
Molecular Weight405.76 g/mol
Exact Mass405.07
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)O)c(Cl)c3N2)cc1OC
InChIInChI=1S/C16H15ClF3N3O4/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/h3-5,8,11,21H,6H2,1-2H3,(H,24,25)
InChIKeyJJDPPMCQLFWVDK-UHFFFAOYSA-N
XLogP3.91
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654090
3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1113872
[3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
CID 646591
3-Chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 654087
4,5,6,7-Tetrahydro-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3437486
5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 645544
5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2884086
N-benzyl-3-chloro-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133944
[5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl](piperidin-1-yl)methanone
CID 3522476
5-(1,3-benzodioxol-5-yl)-N-(sec-butyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133872
4-[5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoic acid
CID 137010341
3-Chloro-5-(3,4-dimethoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 2884988

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 2884651) is 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is JJDPPMCQLFWVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O4/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/h3-5,8,11,21H,6H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 405.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 2884651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).