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

C108H98N10O16 — CID 158150052

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 158150052) has the molecular formula C108H98N10O16 and a molecular weight of 1792.03 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
• PubChem CID: 158150052
• Molecular Formula: C108H98N10O16
• Molecular Weight: 1792.03 g/mol
• Exact Mass: 1790.72
• IUPAC Name: (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
• SMILES: COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H24N2O3.2C22H20N2O4.C21H18N2O3.C20H16N2O2/c1-14-5-6-17(9-15(14)2)21-12-20(24-25-21)7-8-22(27)18-10-16(3)23(28-4)19(11-18)13-26;1-27-19-9-14(13-25)8-17(11-19)20-12-18(23-24-20)3-4-21(26)15-2-5-22-16(10-15)6-7-28-22;25-12-17-2-1-14(9-18(17)13-26)20-11-19(23-24-20)4-5-21(27)15-3-6-22-16(10-15)7-8-28-22;24-13-14-1-3-15(4-2-14)19-12-18(22-23-19)6-7-20(25)16-5-8-21-17(11-16)9-10-26-21;23-19(15-6-9-20-16(12-15)10-11-24-20)8-7-17-13-18(22-21-17)14-4-2-1-3-5-14/h5-12,26H,13H2,1-4H3,(H,24,25);2-5,8-12,25H,6-7,13H2,1H3,(H,23,24);1-6,9-11,25-26H,7-8,12-13H2,(H,23,24);1-8,11-12,24H,9-10,13H2,(H,22,23);1-9,12-13H,10-11H2,(H,21,22)/b8-7+;4-3+;5-4+;7-6+;8-7+
• InChIKey: FUZNGNJYLUCLOB-PQSTZLFTSA-N
• XLogP: 18.01
• TPSA: 385.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1792.03
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 158150052) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc4c(c3)CCO4)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccc2c(c1)CCO2.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccc2c(c1)CCO2.

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

The InChIKey is FUZNGNJYLUCLOB-PQSTZLFTSA-N. The full InChI is InChI=1S/C23H24N2O3.2C22H20N2O4.C21H18N2O3.C20H16N2O2/c1-14-5-6-17(9-15(14)2)21-12-20(24-25-21)7-8-22(27)18-10-16(3)23(28-4)19(11-18)13-26;1-27-19-9-14(13-25)8-17(11-19)20-12-18(23-24-20)3-4-21(26)15-2-5-22-16(10-15)6-7-28-22;25-12-17-2-1-14(9-18(17)13-26)20-11-19(23-24-20)4-5-21(27)15-3-6-22-16(10-15)7-8-28-22;24-13-14-1-3-15(4-2-14)19-12-18(22-23-19)6-7-20(25)16-5-8-21-17(11-16)9-10-26-21;23-19(15-6-9-20-16(12-15)10-11-24-20)8-7-17-13-18(22-21-17)14-4-2-1-3-5-14/h5-12,26H,13H2,1-4H3,(H,24,25);2-5,8-12,25H,6-7,13H2,1H3,(H,23,24);1-6,9-11,25-26H,7-8,12-13H2,(H,23,24);1-8,11-12,24H,9-10,13H2,(H,22,23);1-9,12-13H,10-11H2,(H,21,22)/b8-7+;4-3+;5-4+;7-6+;8-7+.

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

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 1792.03 g/mol, XLogP of 18.01, 27 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one;(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 158150052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).