1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C17H25N3O2 — CID 164694201

IUPAC1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC1=CC2(CCN(C(=O)CCCc3cn[nH]c3)CC2)OCC1
InChIInChI=1S/C17H25N3O2/c1-14-5-10-22-17(11-14)6-8-20(9-7-17)16(21)4-2-3-15-12-18-19-13-15/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyVPYLVNKFMHKGGK-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.46
Rot. Bonds4

About 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 164694201) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID164694201
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC1=CC2(CCN(C(=O)CCCc3cn[nH]c3)CC2)OCC1
InChIInChI=1S/C17H25N3O2/c1-14-5-10-22-17(11-14)6-8-20(9-7-17)16(21)4-2-3-15-12-18-19-13-15/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyVPYLVNKFMHKGGK-UHFFFAOYSA-N
XLogP2.46
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 155991595
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56912996
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118789062
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
2-phenyl-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 156587051
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72898128
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
CID 131933931
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 164694201) is 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one is CC1=CC2(CCN(C(=O)CCCc3cn[nH]c3)CC2)OCC1.
What is the InChIKey of 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is VPYLVNKFMHKGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14-5-10-22-17(11-14)6-8-20(9-7-17)16(21)4-2-3-15-12-18-19-13-15/h11-13H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 303.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 164694201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).