3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde

C23H33N3O3 — CID 118963083

IUPAC3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCC(C)CCN1CCC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-17(2)8-12-25-13-11-23(22(25)28)9-6-18(7-10-23)21-19(16-27)15-26(24-21)20-5-3-4-14-29-20/h6,15-17,20H,3-5,7-14H2,1-2H3
InChIKeyUJIYMBSIHOWVFS-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.23
Rot. Bonds6

About 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde

3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 118963083) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
PubChem CID118963083
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCC(C)CCN1CCC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)C1=O
InChIInChI=1S/C23H33N3O3/c1-17(2)8-12-25-13-11-23(22(25)28)9-6-18(7-10-23)21-19(16-27)15-26(24-21)20-5-3-4-14-29-20/h6,15-17,20H,3-5,7-14H2,1-2H3
InChIKeyUJIYMBSIHOWVFS-UHFFFAOYSA-N
XLogP4.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 131985904
3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
CID 175469156
1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde
CID 118963151
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
CID 153403283
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
5-(2-methylpropyl)-6-(oxan-2-ylmethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83256741
4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-enal
CID 170482580
1-cyclohexyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 61271244
N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
CID 129210554
1-cycloheptyl-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758457
3-(1,3-dimethylpyrazol-4-yl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414870

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde (CID 118963083) is 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is CC(C)CCN1CCC2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)C1=O.
What is the InChIKey of 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is UJIYMBSIHOWVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(2)8-12-25-13-11-23(22(25)28)9-6-18(7-10-23)21-19(16-27)15-26(24-21)20-5-3-4-14-29-20/h6,15-17,20H,3-5,7-14H2,1-2H3.
What are the key properties of 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 399.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 118963083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).