2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid

C23H23F3N4O3 — CID 143022828

IUPAC2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
SMILESCC1CCC(C(=O)O)CCCN1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H23F3N4O3/c1-14-9-10-16(22(32)33)8-5-11-29(14)21(31)18-13-20-27-17(15-6-3-2-4-7-15)12-19(23(24,25)26)30(20)28-18/h2-4,6-7,12-14,16H,5,8-11H2,1H3,(H,32,33)
InChIKeyDVMUNPQWXGJPIA-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.52
Rot. Bonds3

About 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid

2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid (PubChem CID 143022828) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
PubChem CID143022828
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
SMILESCC1CCC(C(=O)O)CCCN1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C23H23F3N4O3/c1-14-9-10-16(22(32)33)8-5-11-29(14)21(31)18-13-20-27-17(15-6-3-2-4-7-15)12-19(23(24,25)26)30(20)28-18/h2-4,6-7,12-14,16H,5,8-11H2,1H3,(H,32,33)
InChIKeyDVMUNPQWXGJPIA-UHFFFAOYSA-N
XLogP4.52
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 2872139
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
(2-methylpiperidin-1-yl)-[5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 11407977
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 7127371
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 174178718
[(2S,4R)-2,4-dimethylpiperidin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1164963
3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 91175371
[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809679
N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1015607

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid?
The IUPAC name of 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid (CID 143022828) is 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid is CC1CCC(C(=O)O)CCCN1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid?
The InChIKey is DVMUNPQWXGJPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14-9-10-16(22(32)33)8-5-11-29(14)21(31)18-13-20-27-17(15-6-3-2-4-7-15)12-19(23(24,25)26)30(20)28-18/h2-4,6-7,12-14,16H,5,8-11H2,1H3,(H,32,33).
What are the key properties of 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid?
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid has a molecular weight of 460.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid is sourced from PubChem (CID 143022828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).