1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone

C13H21N3O3 — CID 178106750

IUPAC1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C2CCCCO2)nc1OCCCN
InChIInChI=1S/C13H21N3O3/c1-10(17)11-9-16(12-5-2-3-7-18-12)15-13(11)19-8-4-6-14/h9,12H,2-8,14H2,1H3
InChIKeyLFSDQZRPDDHXDV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.51
Rot. Bonds6

About 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone

1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone (PubChem CID 178106750) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
PubChem CID178106750
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C2CCCCO2)nc1OCCCN
InChIInChI=1S/C13H21N3O3/c1-10(17)11-9-16(12-5-2-3-7-18-12)15-13(11)19-8-4-6-14/h9,12H,2-8,14H2,1H3
InChIKeyLFSDQZRPDDHXDV-UHFFFAOYSA-N
XLogP1.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone (CID 178106750) is 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone is CC(=O)c1cn(C2CCCCO2)nc1OCCCN.
What is the InChIKey of 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone?
The InChIKey is LFSDQZRPDDHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(17)11-9-16(12-5-2-3-7-18-12)15-13(11)19-8-4-6-14/h9,12H,2-8,14H2,1H3.
What are the key properties of 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone?
1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone has a molecular weight of 267.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropoxy)-1-(oxan-2-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 178106750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).