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

C57H53F4N11O8 — CID 158571494

IUPACethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole
SMILESCC(=O)c1ccnn1Cc1ccc(F)cc1.CCOC(=O)C(=O)C=C(O)c1ccnn1Cc1ccc(F)cc1.CN1CC(=C(O)c2ccnn2Cc2ccc(F)cc2)C(=O)C1=O.Fc1ccc(Cn2cccn2)cc1.c1cn[nH]c1
InChIInChI=1S/C16H14FN3O3.C16H15FN2O4.C12H11FN2O.C10H9FN2.C3H4N2/c1-19-9-12(15(22)16(19)23)14(21)13-6-7-18-20(13)8-10-2-4-11(17)5-3-10;1-2-23-16(22)15(21)9-14(20)13-7-8-18-19(13)10-11-3-5-12(17)6-4-11;1-9(16)12-6-7-14-15(12)8-10-2-4-11(13)5-3-10;11-10-4-2-9(3-5-10)8-13-7-1-6-12-13;1-2-4-5-3-1/h2-7,21H,8-9H2,1H3;3-9,20H,2,10H2,1H3;2-7H,8H2,1H3;1-7H,8H2;1-3H,(H,4,5)
InChIKeyROVWMDLOHYBZHE-UHFFFAOYSA-N
MW1096.11 g/mol
LogP8.24
Rot. Bonds14

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

ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole (PubChem CID 158571494) has the molecular formula C57H53F4N11O8 and a molecular weight of 1096.11 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole
PubChem CID158571494
Molecular FormulaC57H53F4N11O8
Molecular Weight1096.11 g/mol
Exact Mass1095.40
IUPAC Nameethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole
SMILESCC(=O)c1ccnn1Cc1ccc(F)cc1.CCOC(=O)C(=O)C=C(O)c1ccnn1Cc1ccc(F)cc1.CN1CC(=C(O)c2ccnn2Cc2ccc(F)cc2)C(=O)C1=O.Fc1ccc(Cn2cccn2)cc1.c1cn[nH]c1
InChIInChI=1S/C16H14FN3O3.C16H15FN2O4.C12H11FN2O.C10H9FN2.C3H4N2/c1-19-9-12(15(22)16(19)23)14(21)13-6-7-18-20(13)8-10-2-4-11(17)5-3-10;1-2-23-16(22)15(21)9-14(20)13-7-8-18-19(13)10-11-3-5-12(17)6-4-11;1-9(16)12-6-7-14-15(12)8-10-2-4-11(13)5-3-10;11-10-4-2-9(3-5-10)8-13-7-1-6-12-13;1-2-4-5-3-1/h2-7,21H,8-9H2,1H3;3-9,20H,2,10H2,1H3;2-7H,8H2,1H3;1-7H,8H2;1-3H,(H,4,5)
InChIKeyROVWMDLOHYBZHE-UHFFFAOYSA-N
XLogP8.24
TPSA238.24 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.11
LogP ≤ 58.24
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'}

Analyze ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole with MolForge

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Related Compounds

acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one
CID 157464143
tert-butyl N-[[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]carbamate;(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one;1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole;1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;bis([1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]methanamine);(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;5-(trifluoromethyl)-1H-pyrazole
CID 160402976
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
1-benzyl-N-[(1-cyanopyrrolidin-3-yl)methyl]-5-methylpyrazole-3-carboxamide;1-benzyl-5-methylpyrazole-3-carboxylic acid;tert-butyl 3-[[(1-benzyl-5-methylpyrazole-3-carbonyl)amino]methyl]pyrrolidine-1-carboxylate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 158872495
ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;methane;1H-pyrazole
CID 160324414
1-(Cyclobutylmethyl)-5-methylpyrazole-3-carboxylic acid;1-(cyclohexylmethyl)-5-methylpyrazole-3-carboxylic acid;1-(cyclopentylmethyl)-5-methylpyrazole-3-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylic acid
CID 160713007

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole?
The IUPAC name of ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole (CID 158571494) is ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole.
What is the SMILES notation for ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole?
The canonical SMILES for ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole is CC(=O)c1ccnn1Cc1ccc(F)cc1.CCOC(=O)C(=O)C=C(O)c1ccnn1Cc1ccc(F)cc1.CN1CC(=C(O)c2ccnn2Cc2ccc(F)cc2)C(=O)C1=O.Fc1ccc(Cn2cccn2)cc1.c1cn[nH]c1.
What is the InChIKey of ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole?
The InChIKey is ROVWMDLOHYBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3.C16H15FN2O4.C12H11FN2O.C10H9FN2.C3H4N2/c1-19-9-12(15(22)16(19)23)14(21)13-6-7-18-20(13)8-10-2-4-11(17)5-3-10;1-2-23-16(22)15(21)9-14(20)13-7-8-18-19(13)10-11-3-5-12(17)6-4-11;1-9(16)12-6-7-14-15(12)8-10-2-4-11(13)5-3-10;11-10-4-2-9(3-5-10)8-13-7-1-6-12-13;1-2-4-5-3-1/h2-7,21H,8-9H2,1H3;3-9,20H,2,10H2,1H3;2-7H,8H2,1H3;1-7H,8H2;1-3H,(H,4,5).
What are the key properties of ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole?
ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole has a molecular weight of 1096.11 g/mol, XLogP of 8.24, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoate;1-[(4-fluorophenyl)methyl]pyrazole;1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]ethanone;4-[[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione;1H-pyrazole is sourced from PubChem (CID 158571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).