1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone

C12H17N3O3 — CID 78975186

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H17N3O3/c1-9-10(8-13-14-9)11(16)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14)
InChIKeyYDSXRKZYCFTHOD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.70
Rot. Bonds1

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 78975186) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID78975186
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]ncc1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H17N3O3/c1-9-10(8-13-14-9)11(16)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14)
InChIKeyYDSXRKZYCFTHOD-UHFFFAOYSA-N
XLogP0.70
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone (CID 78975186) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]ncc1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is YDSXRKZYCFTHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-10(8-13-14-9)11(16)15-4-2-12(3-5-15)17-6-7-18-12/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 251.29 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 78975186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).