1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

C22H29N3O — CID 126811315

IUPAC1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C22H29N3O/c1-14(2)12-25-16(4)20(15(3)23-25)11-22(26)24-13-17-9-10-21(24)19-8-6-5-7-18(17)19/h5-8,14,17,21H,9-13H2,1-4H3/t17-,21+/m1/s1
InChIKeyXLGBQVKEVIBUGC-UTKZUKDTSA-N
MW351.49 g/mol
LogP4.16
Rot. Bonds4

About 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 126811315) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID126811315
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@H]2CC[C@H]1c1ccccc12
InChIInChI=1S/C22H29N3O/c1-14(2)12-25-16(4)20(15(3)23-25)11-22(26)24-13-17-9-10-21(24)19-8-6-5-7-18(17)19/h5-8,14,17,21H,9-13H2,1-4H3/t17-,21+/m1/s1
InChIKeyXLGBQVKEVIBUGC-UTKZUKDTSA-N
XLogP4.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone with MolForge

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Related Compounds

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CID 55416025
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
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2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119472076
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472075
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)acetamide
CID 46536145
(2R)-N-cyclopropyl-1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 51936536
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120741664
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120949721
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980
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CID 46652170

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 126811315) is 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@H]2CC[C@H]1c1ccccc12.
What is the InChIKey of 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is XLGBQVKEVIBUGC-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H29N3O/c1-14(2)12-25-16(4)20(15(3)23-25)11-22(26)24-13-17-9-10-21(24)19-8-6-5-7-18(17)19/h5-8,14,17,21H,9-13H2,1-4H3/t17-,21+/m1/s1.
What are the key properties of 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 351.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 126811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).