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

C104H96N10O15 — CID 157333063

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 157333063) has the molecular formula C104H96N10O15 and a molecular weight of 1725.97 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 157333063
• Molecular Formula: C104H96N10O15
• Molecular Weight: 1725.97 g/mol
• Exact Mass: 1724.71
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
• InChI: InChI=1S/C22H22N2O4.2C21H20N2O3.C20H16N2O3.C20H18N2O2/c1-14-3-5-15(6-4-14)21(27)8-7-18-11-20(24-23-18)16-9-17(12-25)19(13-26)22(10-16)28-2;1-14-3-5-16(6-4-14)21(25)8-7-18-12-20(23-22-18)17-9-15(13-24)10-19(11-17)26-2;1-14-2-4-15(5-3-14)21(26)9-8-19-11-20(23-22-19)16-6-7-17(12-24)18(10-16)13-25;1-13-2-4-14(5-3-13)18(23)8-7-16-11-17(22-21-16)15-6-9-19-20(10-15)25-12-24-19;1-14-2-6-17(7-3-14)20(24)11-10-18-12-19(22-21-18)16-8-4-15(13-23)5-9-16/h3-11,25-26H,12-13H2,1-2H3,(H,23,24);3-12,24H,13H2,1-2H3,(H,22,23);2-11,24-25H,12-13H2,1H3,(H,22,23);2-11H,12H2,1H3,(H,21,22);2-12,23H,13H2,1H3,(H,21,22)/b2*8-7+;9-8+;8-7+;11-10+
• InChIKey: BFMZSEIULCARHN-MQPCWBSMSA-N
• XLogP: 18.11
• TPSA: 387.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.97
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 157333063) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)cc1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1.

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

The InChIKey is BFMZSEIULCARHN-MQPCWBSMSA-N. The full InChI is InChI=1S/C22H22N2O4.2C21H20N2O3.C20H16N2O3.C20H18N2O2/c1-14-3-5-15(6-4-14)21(27)8-7-18-11-20(24-23-18)16-9-17(12-25)19(13-26)22(10-16)28-2;1-14-3-5-16(6-4-14)21(25)8-7-18-12-20(23-22-18)17-9-15(13-24)10-19(11-17)26-2;1-14-2-4-15(5-3-14)21(26)9-8-19-11-20(23-22-19)16-6-7-17(12-24)18(10-16)13-25;1-13-2-4-14(5-3-13)18(23)8-7-16-11-17(22-21-16)15-6-9-19-20(10-15)25-12-24-19;1-14-2-6-17(7-3-14)20(24)11-10-18-12-19(22-21-18)16-8-4-15(13-23)5-9-16/h3-11,25-26H,12-13H2,1-2H3,(H,23,24);3-12,24H,13H2,1-2H3,(H,22,23);2-11,24-25H,12-13H2,1H3,(H,22,23);2-11H,12H2,1H3,(H,21,22);2-12,23H,13H2,1H3,(H,21,22)/b2*8-7+;9-8+;8-7+;11-10+.

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 1725.97 g/mol, XLogP of 18.11, 28 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 157333063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).