4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol

C13H17N3O2 — CID 122168604

IUPAC4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESCCn1ncc(NCc2ccc(O)cc2O)c1C
InChIInChI=1S/C13H17N3O2/c1-3-16-9(2)12(8-15-16)14-7-10-4-5-11(17)6-13(10)18/h4-6,8,14,17-18H,3,7H2,1-2H3
InChIKeyPTGIIAIAEOOYDW-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.23
Rot. Bonds4

About 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol

4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol (PubChem CID 122168604) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
PubChem CID122168604
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
SMILESCCn1ncc(NCc2ccc(O)cc2O)c1C
InChIInChI=1S/C13H17N3O2/c1-3-16-9(2)12(8-15-16)14-7-10-4-5-11(17)6-13(10)18/h4-6,8,14,17-18H,3,7H2,1-2H3
InChIKeyPTGIIAIAEOOYDW-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol (CID 122168604) is 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol is CCn1ncc(NCc2ccc(O)cc2O)c1C.
What is the InChIKey of 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
The InChIKey is PTGIIAIAEOOYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16-9(2)12(8-15-16)14-7-10-4-5-11(17)6-13(10)18/h4-6,8,14,17-18H,3,7H2,1-2H3.
What are the key properties of 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol?
4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol has a molecular weight of 247.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 122168604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).