2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C26H30F3N3O2 — CID 161410231

IUPAC2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC45CC6CC(CC(C6)C4)C5)c3N2)c1
InChIInChI=1S/C26H30F3N3O2/c1-34-19-4-2-3-18(8-19)21-9-23(26(27,28)29)32-24(31-21)20(14-30-32)22(33)13-25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8,14-17,21,23,31H,5-7,9-13H2,1H3
InChIKeyVVJGDTZHTROYMX-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.34
Rot. Bonds5

About 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 161410231) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID161410231
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC45CC6CC(CC(C6)C4)C5)c3N2)c1
InChIInChI=1S/C26H30F3N3O2/c1-34-19-4-2-3-18(8-19)21-9-23(26(27,28)29)32-24(31-21)20(14-30-32)22(33)13-25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8,14-17,21,23,31H,5-7,9-13H2,1H3
InChIKeyVVJGDTZHTROYMX-UHFFFAOYSA-N
XLogP6.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7S)-N-(1-adamantylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135897108
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
2-(1-adamantyl)-1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 147835191
[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 1141011
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
2-(1-adamantyl)-1-[(5S,7R)-5-(2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161366694
(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141178
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 161410231) is 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)CC45CC6CC(CC(C6)C4)C5)c3N2)c1.
What is the InChIKey of 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is VVJGDTZHTROYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-34-19-4-2-3-18(8-19)21-9-23(26(27,28)29)32-24(31-21)20(14-30-32)22(33)13-25-10-15-5-16(11-25)7-17(6-15)12-25/h2-4,8,14-17,21,23,31H,5-7,9-13H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 473.54 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 161410231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).