3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol

C21H24N2O7 — CID 3712152

IUPAC3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESCOCOc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2O)c(OCOC)c1
InChIInChI=1S/C21H24N2O7/c1-25-11-29-14-4-5-15(17(10-14)30-12-26-2)20-21(24)19(22-23-20)13-3-6-16-18(9-13)28-8-7-27-16/h3-6,9-10,19,21-22,24H,7-8,11-12H2,1-2H3
InChIKeyIRRXEZOPNBKQPV-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.83
Rot. Bonds8

About 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol

3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol (PubChem CID 3712152) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol.

Molecular Properties

Compound Name3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol
PubChem CID3712152
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESCOCOc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2O)c(OCOC)c1
InChIInChI=1S/C21H24N2O7/c1-25-11-29-14-4-5-15(17(10-14)30-12-26-2)20-21(24)19(22-23-20)13-3-6-16-18(9-13)28-8-7-27-16/h3-6,9-10,19,21-22,24H,7-8,11-12H2,1-2H3
InChIKeyIRRXEZOPNBKQPV-UHFFFAOYSA-N
XLogP1.83
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol?
The IUPAC name of 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol (CID 3712152) is 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol.
What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol?
The canonical SMILES for 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol is COCOc1ccc(C2=NNC(c3ccc4c(c3)OCCO4)C2O)c(OCOC)c1.
What is the InChIKey of 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol?
The InChIKey is IRRXEZOPNBKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-25-11-29-14-4-5-15(17(10-14)30-12-26-2)20-21(24)19(22-23-20)13-3-6-16-18(9-13)28-8-7-27-16/h3-6,9-10,19,21-22,24H,7-8,11-12H2,1-2H3.
What are the key properties of 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol?
3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol has a molecular weight of 416.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol is sourced from PubChem (CID 3712152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).