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

C117H100N12O16 — CID 158585094

About (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 158585094) has the molecular formula C117H100N12O16 and a molecular weight of 1930.15 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 158585094
• Molecular Formula: C117H100N12O16
• Molecular Weight: 1930.15 g/mol
• Exact Mass: 1928.74
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccccc1
• InChI: InChI=1S/C21H20N2O4.2C20H18N2O3.C19H14N2O3.C19H16N2O2.C18H14N2O/c1-27-21-10-15(9-16(12-24)18(21)13-25)19-11-17(22-23-19)7-8-20(26)14-5-3-2-4-6-14;1-25-18-10-14(13-23)9-16(11-18)19-12-17(21-22-19)7-8-20(24)15-5-3-2-4-6-15;23-12-16-7-6-15(10-17(16)13-24)19-11-18(21-22-19)8-9-20(25)14-4-2-1-3-5-14;22-17(13-4-2-1-3-5-13)8-7-15-11-16(21-20-15)14-6-9-18-19(10-14)24-12-23-18;22-13-14-6-8-15(9-7-14)18-12-17(20-21-18)10-11-19(23)16-4-2-1-3-5-16;21-18(15-9-5-2-6-10-15)12-11-16-13-17(20-19-16)14-7-3-1-4-8-14/h2-11,24-25H,12-13H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22);1-11,23-24H,12-13H2,(H,21,22);1-11H,12H2,(H,20,21);1-12,22H,13H2,(H,20,21);1-13H,(H,19,20)/b2*8-7+;9-8+;8-7+;11-10+;12-11+
• InChIKey: HTSQJLBZYFSVCX-ILZVENPKSA-N
• XLogP: 20.54
• TPSA: 432.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.15
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 158585094) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)c1.O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc(CO)cc2)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccccc1.O=C(/C=C/c1cc(-c2ccccc2)n[nH]1)c1ccccc1.

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

The InChIKey is HTSQJLBZYFSVCX-ILZVENPKSA-N. The full InChI is InChI=1S/C21H20N2O4.2C20H18N2O3.C19H14N2O3.C19H16N2O2.C18H14N2O/c1-27-21-10-15(9-16(12-24)18(21)13-25)19-11-17(22-23-19)7-8-20(26)14-5-3-2-4-6-14;1-25-18-10-14(13-23)9-16(11-18)19-12-17(21-22-19)7-8-20(24)15-5-3-2-4-6-15;23-12-16-7-6-15(10-17(16)13-24)19-11-18(21-22-19)8-9-20(25)14-4-2-1-3-5-14;22-17(13-4-2-1-3-5-13)8-7-15-11-16(21-20-15)14-6-9-18-19(10-14)24-12-23-18;22-13-14-6-8-15(9-7-14)18-12-17(20-21-18)10-11-19(23)16-4-2-1-3-5-16;21-18(15-9-5-2-6-10-15)12-11-16-13-17(20-19-16)14-7-3-1-4-8-14/h2-11,24-25H,12-13H2,1H3,(H,22,23);2-12,23H,13H2,1H3,(H,21,22);1-11,23-24H,12-13H2,(H,21,22);1-11H,12H2,(H,20,21);1-12,22H,13H2,(H,20,21);1-13H,(H,19,20)/b2*8-7+;9-8+;8-7+;11-10+;12-11+.

What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 1930.15 g/mol, XLogP of 20.54, 32 rotatable bonds, 12 hydrogen bond donors, and 22 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-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one;(E)-1-phenyl-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 158585094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).