2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C15H11F6N3O2 — CID 129030658

IUPAC2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C15H11F6N3O2/c16-14(17,18)8-2-4-9(5-3-8)23-6-1-7-24-12(23)10(13(25)26)11(22-24)15(19,20)21/h2-5H,1,6-7H2,(H,25,26)
InChIKeyBECGWBKRSHSYGX-UHFFFAOYSA-N
MW379.26 g/mol
LogP4.16
Rot. Bonds2

About 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 129030658) has the molecular formula C15H11F6N3O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID129030658
Molecular FormulaC15H11F6N3O2
Molecular Weight379.26 g/mol
Exact Mass379.08
IUPAC Name2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C15H11F6N3O2/c16-14(17,18)8-2-4-9(5-3-8)23-6-1-7-24-12(23)10(13(25)26)11(22-24)15(19,20)21/h2-5H,1,6-7H2,(H,25,26)
InChIKeyBECGWBKRSHSYGX-UHFFFAOYSA-N
XLogP4.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25148512
6-(Trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030715
2-(Fluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69372470
2-(Difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69407932
1,3-Dimethyl-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrazole-4-carboxylic acid
CID 89585595
6-(Trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030654
6-Ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030667
4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030682
6-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030684
Methyl 6-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylate
CID 129030699
1-[(3-Methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030713
4-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030751

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 129030658) is 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn2c1N(c1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BECGWBKRSHSYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3O2/c16-14(17,18)8-2-4-9(5-3-8)23-6-1-7-24-12(23)10(13(25)26)11(22-24)15(19,20)21/h2-5H,1,6-7H2,(H,25,26).
What are the key properties of 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 379.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 129030658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).