ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone

C59H54BrF5N6O10 — CID 160997789

IUPACethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone
SMILESCC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1.CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.CCOC(=O)c1cc(-c2ccc(F)cc2)nn1CCBr.O=C1CCCn2nc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C14H14BrFN2O2.C13H11FN2O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-2-20-14(19)13-9-12(17-18(13)8-7-15)10-3-5-11(16)6-4-10;14-10-5-3-9(4-6-10)11-8-12-13(17)2-1-7-16(12)15-11;1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7/h3-6,9H,2,7-8H2,1H3;3-6,8H,1-2,7H2;3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3
InChIKeyTVLZDCQMZAQSDA-UHFFFAOYSA-N
MW1182.01 g/mol
LogP11.88
Rot. Bonds15

About ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone

ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone (PubChem CID 160997789) has the molecular formula C59H54BrF5N6O10 and a molecular weight of 1182.01 g/mol. Its IUPAC name is ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Nameethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone
PubChem CID160997789
Molecular FormulaC59H54BrF5N6O10
Molecular Weight1182.01 g/mol
Exact Mass1180.30
IUPAC Nameethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone
SMILESCC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1.CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.CCOC(=O)c1cc(-c2ccc(F)cc2)nn1CCBr.O=C1CCCn2nc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C14H14BrFN2O2.C13H11FN2O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-2-20-14(19)13-9-12(17-18(13)8-7-15)10-3-5-11(16)6-4-10;14-10-5-3-9(4-6-10)11-8-12-13(17)2-1-7-16(12)15-11;1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7/h3-6,9H,2,7-8H2,1H3;3-6,8H,1-2,7H2;3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3
InChIKeyTVLZDCQMZAQSDA-UHFFFAOYSA-N
XLogP11.88
TPSA211.50 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.01
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

(4-butyl-2-methyl-3-phenyl-1H-pyrazol-2-ium-5-yl)methanol;bis((4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol);ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157261879
4-(bromomethyl)benzoyl bromide;tert-butyl 4-(bromomethyl)benzoate;ethyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-propylpyrazole-3-carboxylate;ethyl 5-propyl-1H-pyrazole-3-carboxylate;1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 157898419
(4-butyl-1-methyl-3-phenylpyrazol-5-yl)methanol;(4-butyl-1-methyl-5-phenylpyrazol-3-yl)methanol;deuterio(fluoro)methane;ethyl 3-benzoyl-2-oxoheptanoate;ethyl 4-butyl-1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 4-butyl-1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 4-butyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylhexan-1-one
CID 157950384
lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 4-(4-bromophenyl)-3-methyl-2,4-dioxobutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
CID 158203512
ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane
CID 158607039
1-bromo-2-methoxyethane;methane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159233542
ethyl 4-(3-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate;ethyl 3-(3-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one;1-(3-fluorophenyl)ethanone
CID 159370568
1-bromo-2-methoxyethane;methyl 1-(2-methoxyethyl)-3-phenylpyrazole-5-carboxylate;methyl 1-(2-methoxyethyl)-5-phenylpyrazole-3-carboxylate;methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159540019
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 159559026
ethyl 2-[(2-fluorophenyl)methyl]-3-methyl-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone
CID 159731321
ethyl 1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[2-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]ethanone;methane
CID 160711120
lithium;N-(1-adamantyl)-4-methyl-1-(2-morpholin-4-ylethyl)-5-phenylpyrazole-3-carboxamide;N-(1-adamantyl)-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide;ethyl 3-methyl-2,4-dioxo-4-phenylbutanoate;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate;1-phenylpropan-1-one
CID 160968942

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone?
The IUPAC name of ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone (CID 160997789) is ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone.
What is the SMILES notation for ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone?
The canonical SMILES for ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone is CC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1.CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.CCOC(=O)c1cc(-c2ccc(F)cc2)nn1CCBr.O=C1CCCn2nc(-c3ccc(F)cc3)cc21.
What is the InChIKey of ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone?
The InChIKey is TVLZDCQMZAQSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2.C13H11FN2O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-2-20-14(19)13-9-12(17-18(13)8-7-15)10-3-5-11(16)6-4-10;14-10-5-3-9(4-6-10)11-8-12-13(17)2-1-7-16(12)15-11;1-2-17-12(16)11-7-10(14-15-11)8-3-5-9(13)6-4-8;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7/h3-6,9H,2,7-8H2,1H3;3-6,8H,1-2,7H2;3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3.
What are the key properties of ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone?
ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone has a molecular weight of 1182.01 g/mol, XLogP of 11.88, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromoethyl)-3-(4-fluorophenyl)pyrazole-5-carboxylate;ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;ethyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate;2-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one;1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 160997789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).