3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline

C12H15N3O — CID 81149892

IUPAC3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline
SMILESCOc1cc(N)cc(Cn2nccc2C)c1
InChIInChI=1S/C12H15N3O/c1-9-3-4-14-15(9)8-10-5-11(13)7-12(6-10)16-2/h3-7H,8,13H2,1-2H3
InChIKeyLYSGUKXBVBSQNN-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.83
Rot. Bonds3

About 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline

3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline (PubChem CID 81149892) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline
PubChem CID81149892
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline
SMILESCOc1cc(N)cc(Cn2nccc2C)c1
InChIInChI=1S/C12H15N3O/c1-9-3-4-14-15(9)8-10-5-11(13)7-12(6-10)16-2/h3-7H,8,13H2,1-2H3
InChIKeyLYSGUKXBVBSQNN-UHFFFAOYSA-N
XLogP1.83
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline (CID 81149892) is 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline is COc1cc(N)cc(Cn2nccc2C)c1.
What is the InChIKey of 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline?
The InChIKey is LYSGUKXBVBSQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-3-4-14-15(9)8-10-5-11(13)7-12(6-10)16-2/h3-7H,8,13H2,1-2H3.
What are the key properties of 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline?
3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline has a molecular weight of 217.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(5-methylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 81149892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).