3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline

C17H23N3O2 — CID 174199930

IUPAC3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline
SMILESCCc1cc(-c2cccc(N)c2OC)nn1C1CCOCC1
InChIInChI=1S/C17H23N3O2/c1-3-12-11-16(14-5-4-6-15(18)17(14)21-2)19-20(12)13-7-9-22-10-8-13/h4-6,11,13H,3,7-10,18H2,1-2H3
InChIKeyMRWFIVAICUUWCU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.05
Rot. Bonds4

About 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline

3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline (PubChem CID 174199930) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline
PubChem CID174199930
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline
SMILESCCc1cc(-c2cccc(N)c2OC)nn1C1CCOCC1
InChIInChI=1S/C17H23N3O2/c1-3-12-11-16(14-5-4-6-15(18)17(14)21-2)19-20(12)13-7-9-22-10-8-13/h4-6,11,13H,3,7-10,18H2,1-2H3
InChIKeyMRWFIVAICUUWCU-UHFFFAOYSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline?
The IUPAC name of 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline (CID 174199930) is 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline.
What is the SMILES notation for 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline?
The canonical SMILES for 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline is CCc1cc(-c2cccc(N)c2OC)nn1C1CCOCC1.
What is the InChIKey of 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline?
The InChIKey is MRWFIVAICUUWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-12-11-16(14-5-4-6-15(18)17(14)21-2)19-20(12)13-7-9-22-10-8-13/h4-6,11,13H,3,7-10,18H2,1-2H3.
What are the key properties of 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline?
3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline has a molecular weight of 301.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-1-(oxan-4-yl)pyrazol-3-yl]-2-methoxyaniline is sourced from PubChem (CID 174199930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).