6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol

C13H15N3O3 — CID 103855082

IUPAC6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCC(NCc1cc2c(cc1O)OCO2)c1cn[nH]c1
InChIInChI=1S/C13H15N3O3/c1-8(10-5-15-16-6-10)14-4-9-2-12-13(3-11(9)17)19-7-18-12/h2-3,5-6,8,14,17H,4,7H2,1H3,(H,15,16)
InChIKeyZBGJRXPFDLOVNX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.69
Rot. Bonds4

About 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol

6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 103855082) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
PubChem CID103855082
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCC(NCc1cc2c(cc1O)OCO2)c1cn[nH]c1
InChIInChI=1S/C13H15N3O3/c1-8(10-5-15-16-6-10)14-4-9-2-12-13(3-11(9)17)19-7-18-12/h2-3,5-6,8,14,17H,4,7H2,1H3,(H,15,16)
InChIKeyZBGJRXPFDLOVNX-UHFFFAOYSA-N
XLogP1.69
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.69
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 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol (CID 103855082) is 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol is CC(NCc1cc2c(cc1O)OCO2)c1cn[nH]c1.
What is the InChIKey of 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is ZBGJRXPFDLOVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(10-5-15-16-6-10)14-4-9-2-12-13(3-11(9)17)19-7-18-12/h2-3,5-6,8,14,17H,4,7H2,1H3,(H,15,16).
What are the key properties of 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 261.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 103855082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).