5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline

C13H18N4O — CID 84761570

IUPAC5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline
SMILESCCOc1ccc(-c2cc(CN)n(C)n2)cc1N
InChIInChI=1S/C13H18N4O/c1-3-18-13-5-4-9(6-11(13)15)12-7-10(8-14)17(2)16-12/h4-7H,3,8,14-15H2,1-2H3
InChIKeyNBGQJPVXUWHXEI-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.53
Rot. Bonds4

About 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline

5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline (PubChem CID 84761570) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline
PubChem CID84761570
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline
SMILESCCOc1ccc(-c2cc(CN)n(C)n2)cc1N
InChIInChI=1S/C13H18N4O/c1-3-18-13-5-4-9(6-11(13)15)12-7-10(8-14)17(2)16-12/h4-7H,3,8,14-15H2,1-2H3
InChIKeyNBGQJPVXUWHXEI-UHFFFAOYSA-N
XLogP1.53
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline?
The IUPAC name of 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline (CID 84761570) is 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline.
What is the SMILES notation for 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline?
The canonical SMILES for 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline is CCOc1ccc(-c2cc(CN)n(C)n2)cc1N.
What is the InChIKey of 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline?
The InChIKey is NBGQJPVXUWHXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-18-13-5-4-9(6-11(13)15)12-7-10(8-14)17(2)16-12/h4-7H,3,8,14-15H2,1-2H3.
What are the key properties of 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline?
5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline has a molecular weight of 246.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1-methylpyrazol-3-yl]-2-ethoxyaniline is sourced from PubChem (CID 84761570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).