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

C129H124N12O22 — CID 158601975

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 158601975) has the molecular formula C129H124N12O22 and a molecular weight of 2194.47 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 158601975
• Molecular Formula: C129H124N12O22
• Molecular Weight: 2194.47 g/mol
• Exact Mass: 2192.90
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)c1.Cc1cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)ccc1CO.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c1
• InChI: InChI=1S/C23H24N2O5.2C22H22N2O4.C21H18N2O4.C21H20N2O3.C20H18N2O2/c1-14-5-15(11-26)7-17(6-14)22(29)4-3-19-10-21(25-24-19)16-8-18(12-27)20(13-28)23(9-16)30-2;1-14-5-15(12-25)8-18(6-14)22(27)4-3-19-11-21(24-23-19)17-7-16(13-26)9-20(10-17)28-2;1-14-6-15(11-25)8-18(7-14)22(28)5-4-20-10-21(24-23-20)16-2-3-17(12-26)19(9-16)13-27;1-13-6-14(11-24)8-16(7-13)19(25)4-3-17-10-18(23-22-17)15-2-5-20-21(9-15)27-12-26-20;1-14-8-16(13-25)10-18(9-14)21(26)7-6-19-11-20(23-22-19)17-4-2-15(12-24)3-5-17;1-14-11-16(7-8-17(14)13-23)20(24)10-9-18-12-19(22-21-18)15-5-3-2-4-6-15/h3-10,26-28H,11-13H2,1-2H3,(H,24,25);3-11,25-26H,12-13H2,1-2H3,(H,23,24);2-10,25-27H,11-13H2,1H3,(H,23,24);2-10,24H,11-12H2,1H3,(H,22,23);2-11,24-25H,12-13H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22)/b2*4-3+;5-4+;4-3+;7-6+;10-9+
• InChIKey: HVSZQONTVSZMJY-VGBVBYEBSA-N
• XLogP: 19.34
• TPSA: 554.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.47
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 158601975) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3cc(C)cc(CO)c3)[nH]n2)c1.Cc1cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)ccc1CO.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)c1.Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c1.

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

The InChIKey is HVSZQONTVSZMJY-VGBVBYEBSA-N. The full InChI is InChI=1S/C23H24N2O5.2C22H22N2O4.C21H18N2O4.C21H20N2O3.C20H18N2O2/c1-14-5-15(11-26)7-17(6-14)22(29)4-3-19-10-21(25-24-19)16-8-18(12-27)20(13-28)23(9-16)30-2;1-14-5-15(12-25)8-18(6-14)22(27)4-3-19-11-21(24-23-19)17-7-16(13-26)9-20(10-17)28-2;1-14-6-15(11-25)8-18(7-14)22(28)5-4-20-10-21(24-23-20)16-2-3-17(12-26)19(9-16)13-27;1-13-6-14(11-24)8-16(7-13)19(25)4-3-17-10-18(23-22-17)15-2-5-20-21(9-15)27-12-26-20;1-14-8-16(13-25)10-18(9-14)21(26)7-6-19-11-20(23-22-19)17-4-2-15(12-24)3-5-17;1-14-11-16(7-8-17(14)13-23)20(24)10-9-18-12-19(22-21-18)15-5-3-2-4-6-15/h3-10,26-28H,11-13H2,1-2H3,(H,24,25);3-11,25-26H,12-13H2,1-2H3,(H,23,24);2-10,25-27H,11-13H2,1H3,(H,23,24);2-10,24H,11-12H2,1H3,(H,22,23);2-11,24-25H,12-13H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22)/b2*4-3+;5-4+;4-3+;7-6+;10-9+.

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 2194.47 g/mol, XLogP of 19.34, 38 rotatable bonds, 18 hydrogen bond donors, and 28 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-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one;(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-[4-(hydroxymethyl)-3-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 158601975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).