2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol

C13H17N3O — CID 113290187

IUPAC2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2cc(C)n(C)n2)c1
InChIInChI=1S/C13H17N3O/c1-9-4-5-12(17)11(6-9)8-14-13-7-10(2)16(3)15-13/h4-7,17H,8H2,1-3H3,(H,14,15)
InChIKeyDHLOLBAJBOAMTN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.35
Rot. Bonds3

About 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol

2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol (PubChem CID 113290187) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol
PubChem CID113290187
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNc2cc(C)n(C)n2)c1
InChIInChI=1S/C13H17N3O/c1-9-4-5-12(17)11(6-9)8-14-13-7-10(2)16(3)15-13/h4-7,17H,8H2,1-3H3,(H,14,15)
InChIKeyDHLOLBAJBOAMTN-UHFFFAOYSA-N
XLogP2.35
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]benzene-1,3-diol
CID 19627587
N-[(2-bromophenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 115751708
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-methoxyphenol;hydrochloride
CID 126965279
N-[(2,5-dimethylfuran-3-yl)methyl]-1,5-dimethylpyrazol-3-amine
CID 115876966
N-[(2,6-dimethylphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113349771
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
2-[[(1-butyl-5-methylpyrazol-3-yl)amino]methyl]phenol
CID 19627572
1,5-dimethyl-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 122167521
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
2-[[(3,5-dimethyl-1H-pyrazol-4-yl)amino]methyl]-4-methylphenol
CID 63326681
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol (CID 113290187) is 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CNc2cc(C)n(C)n2)c1.
What is the InChIKey of 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol?
The InChIKey is DHLOLBAJBOAMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-5-12(17)11(6-9)8-14-13-7-10(2)16(3)15-13/h4-7,17H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol?
2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol has a molecular weight of 231.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 113290187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).