4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol

C11H13N3O3 — CID 103953341

IUPAC4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol
SMILESCn1cc(NCc2ccc(O)c(O)c2O)cn1
InChIInChI=1S/C11H13N3O3/c1-14-6-8(5-13-14)12-4-7-2-3-9(15)11(17)10(7)16/h2-3,5-6,12,15-17H,4H2,1H3
InChIKeyWTHWIIXSWVLVDE-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.15
Rot. Bonds3

About 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol

4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol (PubChem CID 103953341) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol
PubChem CID103953341
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol
SMILESCn1cc(NCc2ccc(O)c(O)c2O)cn1
InChIInChI=1S/C11H13N3O3/c1-14-6-8(5-13-14)12-4-7-2-3-9(15)11(17)10(7)16/h2-3,5-6,12,15-17H,4H2,1H3
InChIKeyWTHWIIXSWVLVDE-UHFFFAOYSA-N
XLogP1.15
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2-ethoxy-6-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 43534946
N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
CID 115556752
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazol-4-amine;hydrochloride
CID 126963966
2-ethoxy-4-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 43535020
N-[(2-bromothiophen-3-yl)methyl]-1-methylpyrazol-4-amine
CID 130949120
3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide
CID 114482991
N-(isoquinolin-4-ylmethyl)-1-methylpyrazol-4-amine
CID 112702946
N-[(2-ethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43535024
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
CID 43583958
N-[(1-ethylpyrrol-2-yl)methyl]-1-methylpyrazol-4-amine
CID 66411904
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol (CID 103953341) is 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol is Cn1cc(NCc2ccc(O)c(O)c2O)cn1.
What is the InChIKey of 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The InChIKey is WTHWIIXSWVLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-14-6-8(5-13-14)12-4-7-2-3-9(15)11(17)10(7)16/h2-3,5-6,12,15-17H,4H2,1H3.
What are the key properties of 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol?
4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol has a molecular weight of 235.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).