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

C13H17N3O2 — CID 112668482

IUPAC4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1nn(C)cc1CNCc1ccc(O)c(O)c1
InChIInChI=1S/C13H17N3O2/c1-9-11(8-16(2)15-9)7-14-6-10-3-4-12(17)13(18)5-10/h3-5,8,14,17-18H,6-7H2,1-2H3
InChIKeyLSZWMUGPIHHRBO-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.43
Rot. Bonds4

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

4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 112668482) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID112668482
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1nn(C)cc1CNCc1ccc(O)c(O)c1
InChIInChI=1S/C13H17N3O2/c1-9-11(8-16(2)15-9)7-14-6-10-3-4-12(17)13(18)5-10/h3-5,8,14,17-18H,6-7H2,1-2H3
InChIKeyLSZWMUGPIHHRBO-UHFFFAOYSA-N
XLogP1.43
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-2-fluorophenol
CID 103851784
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112705206
2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-methoxyphenol
CID 112705335
4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol
CID 103953804
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)methanamine
CID 19618925
1-(3-cyclopropylphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112668473
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1-propan-2-ylpyrazol-4-yl)methanamine
CID 114075506
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
5-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenol
CID 115885619
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 115989461
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 112668570
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol (CID 112668482) is 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol is Cc1nn(C)cc1CNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is LSZWMUGPIHHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-11(8-16(2)15-9)7-14-6-10-3-4-12(17)13(18)5-10/h3-5,8,14,17-18H,6-7H2,1-2H3.
What are the key properties of 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol?
4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 247.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 112668482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).