1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)

C60H57BrN10O9 — CID 159067990

IUPAC1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)
SMILESCOc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(Br)cc3)c2=O)c1
InChIInChI=1S/2C21H20N4O3.C18H17BrN2O3/c2*1-28-19-4-2-3-16(11-19)20(14-26)25-10-9-24(21(25)27)18-7-5-15(6-8-18)17-12-22-23-13-17;1-24-16-4-2-3-13(11-16)17(12-22)21-10-9-20(18(21)23)15-7-5-14(19)6-8-15/h2*2-13,20,26H,14H2,1H3,(H,22,23);2-11,17,22H,12H2,1H3
InChIKeyJZHJJAOPJALZFL-UHFFFAOYSA-N
MW1142.08 g/mol
LogP8.23
Rot. Bonds17

About 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)

1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one) (PubChem CID 159067990) has the molecular formula C60H57BrN10O9 and a molecular weight of 1142.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one).

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)
PubChem CID159067990
Molecular FormulaC60H57BrN10O9
Molecular Weight1142.08 g/mol
Exact Mass1140.35
IUPAC Name1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)
SMILESCOc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(Br)cc3)c2=O)c1
InChIInChI=1S/2C21H20N4O3.C18H17BrN2O3/c2*1-28-19-4-2-3-16(11-19)20(14-26)25-10-9-24(21(25)27)18-7-5-15(6-8-18)17-12-22-23-13-17;1-24-16-4-2-3-13(11-16)17(12-22)21-10-9-20(18(21)23)15-7-5-14(19)6-8-15/h2*2-13,20,26H,14H2,1H3,(H,22,23);2-11,17,22H,12H2,1H3
InChIKeyJZHJJAOPJALZFL-UHFFFAOYSA-N
XLogP8.23
TPSA226.53 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.08
LogP ≤ 58.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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Related Compounds

1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazolidin-2-one
CID 132270868
1-(3-aminopropyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562464
3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565245
1-[1-hydroxy-2-(3-methoxyphenyl)propan-2-yl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 121473138
1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 121473156
1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one
CID 121473159
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one
CID 132270785
3-(4-Bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;ethane
CID 157156019
1-(4-bromophenyl)-3-[2-(2-methoxyphenyl)ethyl]imidazol-2-one;1-[2-(2-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157319758
1-(4-bromophenyl)-3-[1-hydroxy-2-(3-methoxyphenyl)propan-2-yl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;1-[1-hydroxy-2-(3-methoxyphenyl)propan-2-yl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one;methane
CID 157749155
3-(4-bromophenyl)-8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(8-(2-hydroxypropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one)
CID 158344098
3-(4-bromophenyl)-4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]imidazolidin-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;bis(4-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one)
CID 159071706

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)?
The IUPAC name of 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one) (CID 159067990) is 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one).
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one) is COc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(-c4cn[nH]c4)cc3)c2=O)c1.COc1cccc(C(CO)n2ccn(-c3ccc(Br)cc3)c2=O)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)?
The InChIKey is JZHJJAOPJALZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20N4O3.C18H17BrN2O3/c2*1-28-19-4-2-3-16(11-19)20(14-26)25-10-9-24(21(25)27)18-7-5-15(6-8-18)17-12-22-23-13-17;1-24-16-4-2-3-13(11-16)17(12-22)21-10-9-20(18(21)23)15-7-5-14(19)6-8-15/h2*2-13,20,26H,14H2,1H3,(H,22,23);2-11,17,22H,12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one)?
1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one) has a molecular weight of 1142.08 g/mol, XLogP of 8.23, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]imidazol-2-one;bis(1-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one) is sourced from PubChem (CID 159067990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).