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

C123H106Cl6N12O16 — CID 158774661

About (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 158774661) has the molecular formula C123H106Cl6N12O16 and a molecular weight of 2220.99 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• PubChem CID: 158774661
• Molecular Formula: C123H106Cl6N12O16
• Molecular Weight: 2220.99 g/mol
• Exact Mass: 2216.60
• IUPAC Name: (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
• SMILES: COc1cc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)c1.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)ccc1Cl
• InChI: InChI=1S/C22H21ClN2O4.2C21H19ClN2O3.C20H15ClN2O3.C20H17ClN2O2.C19H15ClN2O/c1-13-7-14(3-5-19(13)23)21(28)6-4-17-10-20(25-24-17)15-8-16(11-26)18(12-27)22(9-15)29-2;1-13-7-15(3-5-19(13)22)21(26)6-4-17-11-20(24-23-17)16-8-14(12-25)9-18(10-16)27-2;1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26;1-12-8-14(2-5-16(12)21)18(24)6-4-15-10-17(23-22-15)13-3-7-19-20(9-13)26-11-25-19;1-13-10-16(6-8-18(13)21)20(25)9-7-17-11-19(23-22-17)15-4-2-14(12-24)3-5-15;1-13-11-15(7-9-17(13)20)19(23)10-8-16-12-18(22-21-16)14-5-3-2-4-6-14/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);2-10,25-26H,11-12H2,1H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b2*6-4+;7-5+;6-4+;9-7+;10-8+
• InChIKey: IQIAUBAEILKUBX-VWZZTQATSA-N
• XLogP: 26.31
• TPSA: 432.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.99
LogP ≤ 5	26.31
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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one (CID 158774661) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)cc(CO)c1CO.COc1cc(CO)cc(-c2cc(/C=C/C(=O)c3ccc(Cl)c(C)c3)[nH]n2)c1.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)c(CO)c3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ccc1Cl.Cc1cc(C(=O)/C=C/c2cc(-c3ccccc3)n[nH]2)ccc1Cl.

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

The InChIKey is IQIAUBAEILKUBX-VWZZTQATSA-N. The full InChI is InChI=1S/C22H21ClN2O4.2C21H19ClN2O3.C20H15ClN2O3.C20H17ClN2O2.C19H15ClN2O/c1-13-7-14(3-5-19(13)23)21(28)6-4-17-10-20(25-24-17)15-8-16(11-26)18(12-27)22(9-15)29-2;1-13-7-15(3-5-19(13)22)21(26)6-4-17-11-20(24-23-17)16-8-14(12-25)9-18(10-16)27-2;1-13-8-15(4-6-19(13)22)21(27)7-5-18-10-20(24-23-18)14-2-3-16(11-25)17(9-14)12-26;1-12-8-14(2-5-16(12)21)18(24)6-4-15-10-17(23-22-15)13-3-7-19-20(9-13)26-11-25-19;1-13-10-16(6-8-18(13)21)20(25)9-7-17-11-19(23-22-17)15-4-2-14(12-24)3-5-15;1-13-11-15(7-9-17(13)20)19(23)10-8-16-12-18(22-21-16)14-5-3-2-4-6-14/h3-10,26-27H,11-12H2,1-2H3,(H,24,25);3-11,25H,12H2,1-2H3,(H,23,24);2-10,25-26H,11-12H2,1H3,(H,23,24);2-10H,11H2,1H3,(H,22,23);2-11,24H,12H2,1H3,(H,22,23);2-12H,1H3,(H,21,22)/b2*6-4+;7-5+;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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 2220.99 g/mol, XLogP of 26.31, 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-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one;(E)-1-(4-chloro-3-methylphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 158774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).