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

C123H106F6N12O16 — CID 158636599

About (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 158636599) has the molecular formula C123H106F6N12O16 and a molecular weight of 2122.26 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 158636599
• Molecular Formula: C123H106F6N12O16
• Molecular Weight: 2122.26 g/mol
• Exact Mass: 2120.78
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)cc(CO)c1CO.COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)ccc1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)c(F)c1
• InChI: InChI=1S/C22H21FN2O4.2C21H19FN2O3.C20H15FN2O3.C20H17FN2O2.C19H15FN2O/c1-13-3-5-17(19(23)7-13)21(28)6-4-16-10-20(25-24-16)14-8-15(11-26)18(12-27)22(9-14)29-2;1-13-3-7-17(18(22)9-13)20(26)8-6-16-11-19(24-23-16)14-4-5-15(12-25)21(10-14)27-2;1-13-3-5-18(19(22)7-13)21(26)6-4-16-11-20(24-23-16)15-8-14(12-25)9-17(10-15)27-2;1-12-2-5-15(16(21)8-12)18(24)6-4-14-10-17(23-22-14)13-3-7-19-20(9-13)26-11-25-19;1-13-2-8-17(18(21)10-13)20(25)9-7-16-11-19(23-22-16)15-5-3-14(12-24)4-6-15;1-13-7-9-16(17(20)11-13)19(23)10-8-15-12-18(22-21-15)14-5-3-2-4-6-14/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);2*3-11,25H,12H2,1-2H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b6-4+;8-6+;2*6-4+;9-7+;10-8+
• InChIKey: HZVPSQYCGWSZBG-QIERPICHSA-N
• XLogP: 23.74
• TPSA: 421.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.26
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	11
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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 158636599) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)cc(CO)c1CO.COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)ccc1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)c(F)c1.

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

The InChIKey is HZVPSQYCGWSZBG-QIERPICHSA-N. The full InChI is InChI=1S/C22H21FN2O4.2C21H19FN2O3.C20H15FN2O3.C20H17FN2O2.C19H15FN2O/c1-13-3-5-17(19(23)7-13)21(28)6-4-16-10-20(25-24-16)14-8-15(11-26)18(12-27)22(9-14)29-2;1-13-3-7-17(18(22)9-13)20(26)8-6-16-11-19(24-23-16)14-4-5-15(12-25)21(10-14)27-2;1-13-3-5-18(19(22)7-13)21(26)6-4-16-11-20(24-23-16)15-8-14(12-25)9-17(10-15)27-2;1-12-2-5-15(16(21)8-12)18(24)6-4-14-10-17(23-22-14)13-3-7-19-20(9-13)26-11-25-19;1-13-2-8-17(18(21)10-13)20(25)9-7-16-11-19(23-22-16)15-5-3-14(12-24)4-6-15;1-13-7-9-16(17(20)11-13)19(23)10-8-15-12-18(22-21-15)14-5-3-2-4-6-14/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);2*3-11,25H,12H2,1-2H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b6-4+;8-6+;2*6-4+;9-7+;10-8+.

What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 2122.26 g/mol, XLogP of 23.74, 32 rotatable bonds, 11 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-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)-3-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(2-fluoro-4-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 158636599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).