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

C123H100N12O28 — CID 161142158

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

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 161142158) has the molecular formula C123H100N12O28 and a molecular weight of 2194.21 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 161142158
• Molecular Formula: C123H100N12O28
• Molecular Weight: 2194.21 g/mol
• Exact Mass: 2192.68
• IUPAC Name: (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O6.2C21H18N2O5.C20H14N2O5.C20H16N2O4.C19H14N2O3/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;1-26-17-7-13(11-24)6-15(8-17)18-10-16(22-23-18)3-4-19(25)14-2-5-20-21(9-14)28-12-27-20;24-10-15-2-1-13(7-16(15)11-25)18-9-17(22-23-18)4-5-19(26)14-3-6-20-21(8-14)28-12-27-20;23-16(13-2-6-18-20(8-13)27-11-25-18)4-3-14-9-15(22-21-14)12-1-5-17-19(7-12)26-10-24-17;23-11-13-1-3-14(4-2-13)17-10-16(21-22-17)6-7-18(24)15-5-8-19-20(9-15)26-12-25-19;22-17(14-6-9-18-19(10-14)24-12-23-18)8-7-15-11-16(21-20-15)13-4-2-1-3-5-13/h2-9,25-26H,10-12H2,1H3,(H,23,24);2-10,24H,11-12H2,1H3,(H,22,23);1-9,24-25H,10-12H2,(H,22,23);1-9H,10-11H2,(H,21,22);1-10,23H,11-12H2,(H,21,22);1-11H,12H2,(H,20,21)/b2*4-3+;5-4+;4-3+;7-6+;8-7+
• InChIKey: UNOXTHRJVGPFDS-DOTUQSQTSA-N
• XLogP: 18.91
• TPSA: 543.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.21
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 161142158) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)OCO2.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccc2c(c1)OCO2.

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

The InChIKey is UNOXTHRJVGPFDS-DOTUQSQTSA-N. The full InChI is InChI=1S/C22H20N2O6.2C21H18N2O5.C20H14N2O5.C20H16N2O4.C19H14N2O3/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;1-26-17-7-13(11-24)6-15(8-17)18-10-16(22-23-18)3-4-19(25)14-2-5-20-21(9-14)28-12-27-20;24-10-15-2-1-13(7-16(15)11-25)18-9-17(22-23-18)4-5-19(26)14-3-6-20-21(8-14)28-12-27-20;23-16(13-2-6-18-20(8-13)27-11-25-18)4-3-14-9-15(22-21-14)12-1-5-17-19(7-12)26-10-24-17;23-11-13-1-3-14(4-2-13)17-10-16(21-22-17)6-7-18(24)15-5-8-19-20(9-15)26-12-25-19;22-17(14-6-9-18-19(10-14)24-12-23-18)8-7-15-11-16(21-20-15)13-4-2-1-3-5-13/h2-9,25-26H,10-12H2,1H3,(H,23,24);2-10,24H,11-12H2,1H3,(H,22,23);1-9,24-25H,10-12H2,(H,22,23);1-9H,10-11H2,(H,21,22);1-10,23H,11-12H2,(H,21,22);1-11H,12H2,(H,20,21)/b2*4-3+;5-4+;4-3+;7-6+;8-7+.

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

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 2194.21 g/mol, XLogP of 18.91, 32 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(1,3-benzodioxol-5-yl)-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;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 161142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).