4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate

C58H53Br2F4N11O8 — CID 158409226

IUPAC4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESBrc1cn[nH]c1.CC(=O)c1cnn(Cc2ccc(F)cc2)c1.CC(C)N1CC(=C(O)c2cnn(Cc3ccc(F)cc3)c2)C(=O)C1=O.COC(=O)C(=O)C=C(O)c1cnn(Cc2ccc(F)cc2)c1.Fc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C18H18FN3O3.C15H13FN2O4.C12H11FN2O.C10H8BrFN2.C3H3BrN2/c1-11(2)22-10-15(17(24)18(22)25)16(23)13-7-20-21(9-13)8-12-3-5-14(19)6-4-12;1-22-15(21)14(20)6-13(19)11-7-17-18(9-11)8-10-2-4-12(16)5-3-10;1-9(16)11-6-14-15(8-11)7-10-2-4-12(13)5-3-10;11-9-5-13-14(7-9)6-8-1-3-10(12)4-2-8;4-3-1-5-6-2-3/h3-7,9,11,23H,8,10H2,1-2H3;2-7,9,19H,8H2,1H3;2-6,8H,7H2,1H3;1-5,7H,6H2;1-2H,(H,5,6)
InChIKeyYJQMPLZJKGOVSC-UHFFFAOYSA-N
MW1267.93 g/mol
LogP10.15
Rot. Bonds14

About 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate

4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 158409226) has the molecular formula C58H53Br2F4N11O8 and a molecular weight of 1267.93 g/mol. Its IUPAC name is 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Name4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID158409226
Molecular FormulaC58H53Br2F4N11O8
Molecular Weight1267.93 g/mol
Exact Mass1265.24
IUPAC Name4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESBrc1cn[nH]c1.CC(=O)c1cnn(Cc2ccc(F)cc2)c1.CC(C)N1CC(=C(O)c2cnn(Cc3ccc(F)cc3)c2)C(=O)C1=O.COC(=O)C(=O)C=C(O)c1cnn(Cc2ccc(F)cc2)c1.Fc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C18H18FN3O3.C15H13FN2O4.C12H11FN2O.C10H8BrFN2.C3H3BrN2/c1-11(2)22-10-15(17(24)18(22)25)16(23)13-7-20-21(9-13)8-12-3-5-14(19)6-4-12;1-22-15(21)14(20)6-13(19)11-7-17-18(9-11)8-10-2-4-12(16)5-3-10;1-9(16)11-6-14-15(8-11)7-10-2-4-12(13)5-3-10;11-9-5-13-14(7-9)6-8-1-3-10(12)4-2-8;4-3-1-5-6-2-3/h3-7,9,11,23H,8,10H2,1-2H3;2-7,9,19H,8H2,1H3;2-6,8H,7H2,1H3;1-5,7H,6H2;1-2H,(H,5,6)
InChIKeyYJQMPLZJKGOVSC-UHFFFAOYSA-N
XLogP10.15
TPSA238.24 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.93
LogP ≤ 510.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate (CID 158409226) is 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate is Brc1cn[nH]c1.CC(=O)c1cnn(Cc2ccc(F)cc2)c1.CC(C)N1CC(=C(O)c2cnn(Cc3ccc(F)cc3)c2)C(=O)C1=O.COC(=O)C(=O)C=C(O)c1cnn(Cc2ccc(F)cc2)c1.Fc1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is YJQMPLZJKGOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3.C15H13FN2O4.C12H11FN2O.C10H8BrFN2.C3H3BrN2/c1-11(2)22-10-15(17(24)18(22)25)16(23)13-7-20-21(9-13)8-12-3-5-14(19)6-4-12;1-22-15(21)14(20)6-13(19)11-7-17-18(9-11)8-10-2-4-12(16)5-3-10;1-9(16)11-6-14-15(8-11)7-10-2-4-12(13)5-3-10;11-9-5-13-14(7-9)6-8-1-3-10(12)4-2-8;4-3-1-5-6-2-3/h3-7,9,11,23H,8,10H2,1-2H3;2-7,9,19H,8H2,1H3;2-6,8H,7H2,1H3;1-5,7H,6H2;1-2H,(H,5,6).
What are the key properties of 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate?
4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 1267.93 g/mol, XLogP of 10.15, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-fluorophenyl)methyl]pyrazole;4-bromo-1H-pyrazole;1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethanone;4-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-hydroxymethylidene]-1-propan-2-ylpyrrolidine-2,3-dione;methyl 4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 158409226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).