cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C23H24F3N3O — CID 174178718

IUPACcyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)C4CCCCCCC4)cc3n2)cc1
InChIInChI=1S/C23H24F3N3O/c1-15-9-11-16(12-10-15)18-13-20(23(24,25)26)29-21(27-18)14-19(28-29)22(30)17-7-5-3-2-4-6-8-17/h9-14,17H,2-8H2,1H3
InChIKeyCIXXVEVBLMJALD-UHFFFAOYSA-N
MW415.46 g/mol
LogP6.27
Rot. Bonds3

About cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 174178718) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Namecyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID174178718
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Namecyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)C4CCCCCCC4)cc3n2)cc1
InChIInChI=1S/C23H24F3N3O/c1-15-9-11-16(12-10-15)18-13-20(23(24,25)26)29-21(27-18)14-19(28-29)22(30)17-7-5-3-2-4-6-8-17/h9-14,17H,2-8H2,1H3
InChIKeyCIXXVEVBLMJALD-UHFFFAOYSA-N
XLogP6.27
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
5-(4-bromophenyl)-N-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1111207
ethyl 4-[[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 6615993
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111292
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
CID 143022828
N-(4-chloro-2,5-dimethoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1370414
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477
(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
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1038221

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 174178718) is cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)C4CCCCCCC4)cc3n2)cc1.
What is the InChIKey of cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is CIXXVEVBLMJALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-15-9-11-16(12-10-15)18-13-20(23(24,25)26)29-21(27-18)14-19(28-29)22(30)17-7-5-3-2-4-6-8-17/h9-14,17H,2-8H2,1H3.
What are the key properties of cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 415.46 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 174178718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).