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

C16H13F6N3O2 — CID 129030810

IUPAC2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C16H13F6N3O2/c17-15(18,19)10-4-1-3-9(7-10)8-24-5-2-6-25-13(24)11(14(26)27)12(23-25)16(20,21)22/h1,3-4,7H,2,5-6,8H2,(H,26,27)
InChIKeyNOOGVQMOZIAHNT-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.03
Rot. Bonds3

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

2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 129030810) has the molecular formula C16H13F6N3O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID129030810
Molecular FormulaC16H13F6N3O2
Molecular Weight393.29 g/mol
Exact Mass393.09
IUPAC Name2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C16H13F6N3O2/c17-15(18,19)10-4-1-3-9(7-10)8-24-5-2-6-25-13(24)11(14(26)27)12(23-25)16(20,21)22/h1,3-4,7H,2,5-6,8H2,(H,26,27)
InChIKeyNOOGVQMOZIAHNT-UHFFFAOYSA-N
XLogP4.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030715
5-(Trifluoromethyl)-1-[6-[3-(trifluoromethyl)phenyl]pyridin-2-yl]pyrazole-4-carboxylic acid
CID 42623904
1-[6-[3,5-Bis(trifluoromethyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 42623986
1,3-Dimethyl-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrazole-4-carboxylic acid
CID 89585595
Ethyl 1,3-dimethyl-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pyrazole-4-carboxylate
CID 89585764
1-benzyl-5-[(3S)-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 89719724
4-ethyl-2-phenyl-7-piperidin-4-yl-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 121319445
1-Benzyl-5-[3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 123989949
6-(Trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carboxylic acid
CID 129030654
2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 129030658
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

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 129030810) is 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NOOGVQMOZIAHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O2/c17-15(18,19)10-4-1-3-9(7-10)8-24-5-2-6-25-13(24)11(14(26)27)12(23-25)16(20,21)22/h1,3-4,7H,2,5-6,8H2,(H,26,27).
What are the key properties of 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 393.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 129030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).