3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one

C18H27N3O3 — CID 118767642

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCCC3(CCOC3)C2)c1C
InChIInChI=1S/C18H27N3O3/c1-13-17(15(3)22)14(2)21(19-13)9-5-16(23)20-8-4-6-18(11-20)7-10-24-12-18/h4-12H2,1-3H3
InChIKeyJMMSBFDMJYZFMG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.12
Rot. Bonds4

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one (PubChem CID 118767642) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
PubChem CID118767642
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one
SMILESCC(=O)c1c(C)nn(CCC(=O)N2CCCC3(CCOC3)C2)c1C
InChIInChI=1S/C18H27N3O3/c1-13-17(15(3)22)14(2)21(19-13)9-5-16(23)20-8-4-6-18(11-20)7-10-24-12-18/h4-12H2,1-3H3
InChIKeyJMMSBFDMJYZFMG-UHFFFAOYSA-N
XLogP2.12
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylimidazol-1-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
CID 97115570
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 118794987
1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperidine-3-carbonitrile
CID 90652340
(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
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45221534
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 95555940
3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138379083
1-(4-fluorophenyl)-4-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]butane-1,4-dione
CID 97151104
3-amino-1-(2-oxa-8-azaspiro[5.5]undecan-8-yl)butan-1-one;hydrochloride
CID 119801721
(2,7-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-(2-oxa-8-azaspiro[5.5]undecan-8-yl)methanone
CID 154848710
2-(4-methylsulfonylphenyl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97125075
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 4769764

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one (CID 118767642) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one is CC(=O)c1c(C)nn(CCC(=O)N2CCCC3(CCOC3)C2)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one?
The InChIKey is JMMSBFDMJYZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-17(15(3)22)14(2)21(19-13)9-5-16(23)20-8-4-6-18(11-20)7-10-24-12-18/h4-12H2,1-3H3.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one has a molecular weight of 333.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(2-oxa-9-azaspiro[4.5]decan-9-yl)propan-1-one is sourced from PubChem (CID 118767642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).