2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone

C19H27N3O2 — CID 56878495

IUPAC2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1C
InChIInChI=1S/C19H27N3O2/c1-11-19(13(3)23)12(2)22(20-11)10-18(24)21-8-16-14-4-5-15(7-6-14)17(16)9-21/h14-17H,4-10H2,1-3H3/t14?,15?,16-,17+
InChIKeyKPIJKYYOCUXIBD-UCUFBTAOSA-N
MW329.44 g/mol
LogP2.60
Rot. Bonds3

About 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone

2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone (PubChem CID 56878495) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
PubChem CID56878495
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(CC(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1C
InChIInChI=1S/C19H27N3O2/c1-11-19(13(3)23)12(2)22(20-11)10-18(24)21-8-16-14-4-5-15(7-6-14)17(16)9-21/h14-17H,4-10H2,1-3H3/t14?,15?,16-,17+
InChIKeyKPIJKYYOCUXIBD-UCUFBTAOSA-N
XLogP2.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-cyclopropyl-N,N-dimethylpyrrolidine-1-carboxamide
CID 72881056
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 72901712
1-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 133118417
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)piperidin-1-yl]ethanone
CID 91786322
(9aR)-2-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95125336
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70712879
1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
CID 90652340
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45221534
3-[[(3S)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 97190025
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 131938463
3-[[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 70777945

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone?
The IUPAC name of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone (CID 56878495) is 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone is CC(=O)c1c(C)nn(CC(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1C.
What is the InChIKey of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone?
The InChIKey is KPIJKYYOCUXIBD-UCUFBTAOSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-11-19(13(3)23)12(2)22(20-11)10-18(24)21-8-16-14-4-5-15(7-6-14)17(16)9-21/h14-17H,4-10H2,1-3H3/t14?,15?,16-,17+.
What are the key properties of 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone?
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone has a molecular weight of 329.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]ethanone is sourced from PubChem (CID 56878495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).