3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one

C18H27N3O2 — CID 135093787

IUPAC3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one
SMILESCC1=CC2(CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)OCC1
InChIInChI=1S/C18H27N3O2/c1-13-6-11-23-18(12-13)7-9-21(10-8-18)17(22)5-4-16-14(2)15(3)19-20-16/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyUVKMLWMFGATNIK-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.69
Rot. Bonds3

About 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one

3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one (PubChem CID 135093787) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one
PubChem CID135093787
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one
SMILESCC1=CC2(CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)OCC1
InChIInChI=1S/C18H27N3O2/c1-13-6-11-23-18(12-13)7-9-21(10-8-18)17(22)5-4-16-14(2)15(3)19-20-16/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyUVKMLWMFGATNIK-UHFFFAOYSA-N
XLogP2.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one?
The IUPAC name of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one (CID 135093787) is 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one.
What is the SMILES notation for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one?
The canonical SMILES for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one is CC1=CC2(CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)OCC1.
What is the InChIKey of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one?
The InChIKey is UVKMLWMFGATNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-6-11-23-18(12-13)7-9-21(10-8-18)17(22)5-4-16-14(2)15(3)19-20-16/h12H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one?
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)propan-1-one is sourced from PubChem (CID 135093787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).