1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C44H42BBrF2N8O4 — CID 159958483

IUPAC1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C19H15FN4O.C16H12BrFN2O.C9H15BN2O2/c20-17-3-1-2-14(10-17)13-23-8-9-24(19(23)25)18-6-4-15(5-7-18)16-11-21-22-12-16;17-13-4-6-15(7-5-13)20-9-8-19(16(20)21)11-12-2-1-3-14(18)10-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h1-12H,13H2,(H,21,22);1-10H,11H2;5-6H,1-4H3,(H,11,12)
InChIKeyODACMTZSRCFFSL-UHFFFAOYSA-N
MW875.58 g/mol
LogP7.51
Rot. Bonds8

About 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159958483) has the molecular formula C44H42BBrF2N8O4 and a molecular weight of 875.58 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID159958483
Molecular FormulaC44H42BBrF2N8O4
Molecular Weight875.58 g/mol
Exact Mass874.26
IUPAC Name1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(Br)cc1
InChIInChI=1S/C19H15FN4O.C16H12BrFN2O.C9H15BN2O2/c20-17-3-1-2-14(10-17)13-23-8-9-24(19(23)25)18-6-4-15(5-7-18)16-11-21-22-12-16;17-13-4-6-15(7-5-13)20-9-8-19(16(20)21)11-12-2-1-3-14(18)10-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h1-12H,13H2,(H,21,22);1-10H,11H2;5-6H,1-4H3,(H,11,12)
InChIKeyODACMTZSRCFFSL-UHFFFAOYSA-N
XLogP7.51
TPSA129.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.58
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-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 159958483) is 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(-c2cn[nH]c2)cc1.O=c1n(Cc2cccc(F)c2)ccn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is ODACMTZSRCFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O.C16H12BrFN2O.C9H15BN2O2/c20-17-3-1-2-14(10-17)13-23-8-9-24(19(23)25)18-6-4-15(5-7-18)16-11-21-22-12-16;17-13-4-6-15(7-5-13)20-9-8-19(16(20)21)11-12-2-1-3-14(18)10-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h1-12H,13H2,(H,21,22);1-10H,11H2;5-6H,1-4H3,(H,11,12).
What are the key properties of 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 875.58 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3-fluorophenyl)methyl]imidazol-2-one;1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]imidazol-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159958483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).