3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol

C14H19N3O2 — CID 112640155

IUPAC3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCCc1nn(C)cc1CNCc1cccc(O)c1O
InChIInChI=1S/C14H19N3O2/c1-3-12-11(9-17(2)16-12)8-15-7-10-5-4-6-13(18)14(10)19/h4-6,9,15,18-19H,3,7-8H2,1-2H3
InChIKeyLECMHSXFFHGLGQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.68
Rot. Bonds5

About 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol

3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 112640155) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID112640155
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCCc1nn(C)cc1CNCc1cccc(O)c1O
InChIInChI=1S/C14H19N3O2/c1-3-12-11(9-17(2)16-12)8-15-7-10-5-4-6-13(18)14(10)19/h4-6,9,15,18-19H,3,7-8H2,1-2H3
InChIKeyLECMHSXFFHGLGQ-UHFFFAOYSA-N
XLogP1.68
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112555032
1-(2,3-dimethylphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 112550132
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112549452
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-methylphenol
CID 112550131
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885559
5-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenol
CID 115885619
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
CID 112668872
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1-ethylpyrrol-3-yl)methanamine
CID 112668399
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 112668893
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(3-methylphenyl)acetamide
CID 115989687

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol (CID 112640155) is 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol is CCc1nn(C)cc1CNCc1cccc(O)c1O.
What is the InChIKey of 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is LECMHSXFFHGLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-12-11(9-17(2)16-12)8-15-7-10-5-4-6-13(18)14(10)19/h4-6,9,15,18-19H,3,7-8H2,1-2H3.
What are the key properties of 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 261.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 112640155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).