3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one

C21H33N5O3 — CID 138379083

IUPAC3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)NCC(C)(C)CNC3=O)c1C
InChIInChI=1S/C21H33N5O3/c1-14-18(16(3)27)15(2)26(24-14)9-6-17(28)25-10-7-21(8-11-25)19(29)22-12-20(4,5)13-23-21/h23H,6-13H2,1-5H3,(H,22,29)
InChIKeyNCUUITUFGRYANO-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.20
Rot. Bonds4

About 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one

3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 138379083) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID138379083
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)NCC(C)(C)CNC3=O)c1C
InChIInChI=1S/C21H33N5O3/c1-14-18(16(3)27)15(2)26(24-14)9-6-17(28)25-10-7-21(8-11-25)19(29)22-12-20(4,5)13-23-21/h23H,6-13H2,1-5H3,(H,22,29)
InChIKeyNCUUITUFGRYANO-UHFFFAOYSA-N
XLogP1.20
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138806190
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
CID 118767642
8-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118767932
4-[1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136967921
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155496219
3-[(3R,4S)-1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 72927712
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 95555940
3-(2-methoxypyridine-4-carbonyl)-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138384370
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]ethanone
CID 97120098
1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
CID 90652340

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 138379083) is 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one is CC(=O)c1c(C)nn(CCC(=O)N2CCC3(CC2)NCC(C)(C)CNC3=O)c1C.
What is the InChIKey of 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is NCUUITUFGRYANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14-18(16(3)27)15(2)26(24-14)9-6-17(28)25-10-7-21(8-11-25)19(29)22-12-20(4,5)13-23-21/h23H,6-13H2,1-5H3,(H,22,29).
What are the key properties of 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one?
3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 403.53 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 138379083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).