(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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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

C101H81Cl2F7N10O12 — CID 157125246

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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)-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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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 (PubChem CID 157125246) has the molecular formula C101H81Cl2F7N10O12 and a molecular weight of 1830.71 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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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.

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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
• PubChem CID: 157125246
• Molecular Formula: C101H81Cl2F7N10O12
• Molecular Weight: 1830.71 g/mol
• Exact Mass: 1828.53
• 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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(F)c1
• InChI: InChI=1S/C22H21FN2O4.C21H19FN2O3.C20H15FN2O3.C19H13Cl2FN2O.C19H13F3N2O/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;1-13-3-5-18(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;1-11-2-5-14(17(22)8-11)19(25)7-4-13-10-18(24-23-13)12-3-6-15(20)16(21)9-12;1-11-2-5-14(16(21)8-11)19(25)7-4-13-10-18(24-23-13)12-3-6-15(20)17(22)9-12/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2*2-10H,1H3,(H,23,24)/b3*6-4+;2*7-4+
• InChIKey: AIKWOVBPNSSDFG-VNIRXGDRSA-N
• XLogP: 21.91
• TPSA: 326.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1830.71
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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?

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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 (CID 157125246) 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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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.

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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?

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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 is COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(C)cc3F)[nH]n2)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(Cl)c(Cl)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc(F)c(F)c3)n[nH]2)c(F)c1.Cc1ccc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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?

The InChIKey is AIKWOVBPNSSDFG-VNIRXGDRSA-N. The full InChI is InChI=1S/C22H21FN2O4.C21H19FN2O3.C20H15FN2O3.C19H13Cl2FN2O.C19H13F3N2O/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;1-13-3-5-18(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;1-11-2-5-14(17(22)8-11)19(25)7-4-13-10-18(24-23-13)12-3-6-15(20)16(21)9-12;1-11-2-5-14(16(21)8-11)19(25)7-4-13-10-18(24-23-13)12-3-6-15(20)17(22)9-12/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2*2-10H,1H3,(H,23,24)/b3*6-4+;2*7-4+.

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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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)-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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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 has a molecular weight of 1830.71 g/mol, XLogP of 21.91, 25 rotatable bonds, 8 hydrogen bond donors, and 17 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)-3-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one;(E)-3-[3-(3,4-difluorophenyl)-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 is sourced from PubChem (CID 157125246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).