(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

C22H20N2O6 — CID 122414113

About (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414113) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
• PubChem CID: 122414113
• Molecular Formula: C22H20N2O6
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.13
• IUPAC Name: (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)cc(CO)c1CO
• InChI: InChI=1S/C22H20N2O6/c1-28-21-8-14(6-15(10-25)17(21)11-26)18-9-16(23-24-18)3-4-19(27)13-2-5-20-22(7-13)30-12-29-20/h2-9,25-26H,10-12H2,1H3,(H,23,24)/b4-3+
• InChIKey: OLECISRDYYBILV-ONEGZZNKSA-N
• XLogP: 2.69
• TPSA: 113.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414113) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)cc(CO)c1CO.

What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?

The InChIKey is OLECISRDYYBILV-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-21-8-14(6-15(10-25)17(21)11-26)18-9-16(23-24-18)3-4-19(27)13-2-5-20-22(7-13)30-12-29-20/h2-9,25-26H,10-12H2,1H3,(H,23,24)/b4-3+.

What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 408.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).