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

C63H63F5N8O12 — CID 159370568

IUPACethyl 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
SMILESCC(=O)c1cccc(F)c1.CCOC(=O)C(=O)CC(=O)c1cccc(F)c1.CCOC(=O)c1cc(-c2cccc(F)c2)n[nH]1.CCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C.O=C1NCCn2nc(-c3cccc(F)c3)cc21
InChIInChI=1S/C19H24FN3O4.C12H10FN3O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4;13-9-3-1-2-8(6-9)10-7-11-12(17)14-4-5-16(11)15-10;1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8;1-2-17-12(16)11(15)7-10(14)8-4-3-5-9(13)6-8;1-6(10)7-3-2-4-8(9)5-7/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25);1-3,6-7H,4-5H2,(H,14,17);3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3
InChIKeyLJRMXIKIOPUNTG-UHFFFAOYSA-N
MW1219.23 g/mol
LogP10.77
Rot. Bonds16

About 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

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 (PubChem CID 159370568) has the molecular formula C63H63F5N8O12 and a molecular weight of 1219.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159370568
Molecular FormulaC63H63F5N8O12
Molecular Weight1219.23 g/mol
Exact Mass1218.45
IUPAC Nameethyl 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
SMILESCC(=O)c1cccc(F)c1.CCOC(=O)C(=O)CC(=O)c1cccc(F)c1.CCOC(=O)c1cc(-c2cccc(F)c2)n[nH]1.CCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C.O=C1NCCn2nc(-c3cccc(F)c3)cc21
InChIInChI=1S/C19H24FN3O4.C12H10FN3O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4;13-9-3-1-2-8(6-9)10-7-11-12(17)14-4-5-16(11)15-10;1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8;1-2-17-12(16)11(15)7-10(14)8-4-3-5-9(13)6-8;1-6(10)7-3-2-4-8(9)5-7/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25);1-3,6-7H,4-5H2,(H,14,17);3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3
InChIKeyLJRMXIKIOPUNTG-UHFFFAOYSA-N
XLogP10.77
TPSA261.86 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.23
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-amino-1-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-4-(3-phenyl-1H-pyrazol-5-yl)butane-1,4-dione;N-[2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-phenyl-2H-pyrrole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 157073777
2-amino-1-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 160104338
2-amino-1-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethanone;2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;ethyl 2,4-dioxo-4-phenylbutanoate;N-[2-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide;methyl 3-phenyl-1H-pyrazole-5-carboxylate;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-1H-pyrazole-5-carboxylic acid;hydrochloride
CID 161627149
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
5-(3,3-dimethylbutanoyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;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;bis(2-(3-fluorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one);1-(3-fluorophenyl)ethanone;2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 159521059
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
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
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]pyrazine;2-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 161912076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cccc(F)c1.CCOC(=O)C(=O)CC(=O)c1cccc(F)c1.CCOC(=O)c1cc(-c2cccc(F)c2)n[nH]1.CCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C.O=C1NCCn2nc(-c3cccc(F)c3)cc21.
What is the InChIKey of 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?
The InChIKey is LJRMXIKIOPUNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4.C12H10FN3O.C12H11FN2O2.C12H11FO4.C8H7FO/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4;13-9-3-1-2-8(6-9)10-7-11-12(17)14-4-5-16(11)15-10;1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8;1-2-17-12(16)11(15)7-10(14)8-4-3-5-9(13)6-8;1-6(10)7-3-2-4-8(9)5-7/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25);1-3,6-7H,4-5H2,(H,14,17);3-7H,2H2,1H3,(H,14,15);3-6H,2,7H2,1H3;2-5H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1219.23 g/mol, XLogP of 10.77, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159370568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).