potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide

C57H56BBrF4KN9O11 — CID 161380536

IUPACpotassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cn(C)nc1-c1cccc(F)c1.CCOC(=O)c1cn(C)nc1Br.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1.OB(O)c1cccc(F)c1.[K+].[OH-]
InChIInChI=1S/C20H18FN3O2.C13H13FN2O2.C11H9FN2O2.C7H9BrN2O2.C6H6BFO2.K.H2O/c1-24-12-18(19(23-24)15-8-5-9-16(21)11-15)20(26)22-17(13-25)10-14-6-3-2-4-7-14;1-3-18-13(17)11-8-16(2)15-12(11)9-5-4-6-10(14)7-9;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-3-12-7(11)5-4-10(2)9-6(5)8;8-6-3-1-2-5(4-6)7(9)10;;/h2-9,11-13,17H,10H2,1H3,(H,22,26);4-8H,3H2,1-2H3;2-6H,1H3,(H,15,16);4H,3H2,1-2H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t17-;;;;;;/m0....../s1
InChIKeyVRQVRQGLGHZNKX-RZSSRHINSA-M
MW1248.93 g/mol
LogP4.79
Rot. Bonds14

About potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide

potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide (PubChem CID 161380536) has the molecular formula C57H56BBrF4KN9O11 and a molecular weight of 1248.93 g/mol. Its IUPAC name is potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide.

Molecular Properties

Compound Namepotassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide
PubChem CID161380536
Molecular FormulaC57H56BBrF4KN9O11
Molecular Weight1248.93 g/mol
Exact Mass1247.29
IUPAC Namepotassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cn(C)nc1-c1cccc(F)c1.CCOC(=O)c1cn(C)nc1Br.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1.OB(O)c1cccc(F)c1.[K+].[OH-]
InChIInChI=1S/C20H18FN3O2.C13H13FN2O2.C11H9FN2O2.C7H9BrN2O2.C6H6BFO2.K.H2O/c1-24-12-18(19(23-24)15-8-5-9-16(21)11-15)20(26)22-17(13-25)10-14-6-3-2-4-7-14;1-3-18-13(17)11-8-16(2)15-12(11)9-5-4-6-10(14)7-9;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-3-12-7(11)5-4-10(2)9-6(5)8;8-6-3-1-2-5(4-6)7(9)10;;/h2-9,11-13,17H,10H2,1H3,(H,22,26);4-8H,3H2,1-2H3;2-6H,1H3,(H,15,16);4H,3H2,1-2H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t17-;;;;;;/m0....../s1
InChIKeyVRQVRQGLGHZNKX-RZSSRHINSA-M
XLogP4.79
TPSA277.81 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001248.93
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide with MolForge

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Related Compounds

3-[[3-(3-Fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methane;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
CID 158607791
sodium;(3S)-3-aminochloranuidyl-2-hydroxy-4-phenylbutanamide;N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide;bis(N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide);N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide;3-bromo-1-methylpyrazole-4-carboxylic acid;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;(3-methylphenyl)boronic acid;hydroxide
CID 159057768
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate
CID 159672908
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzoyl-1-methylpyrazole-4-carboxamide;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;chloroform;dioxomanganese;bis(ethyl 3-benzoyl-1-methylpyrazole-4-carboxylate);ethyl 3-benzyl-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate
CID 160182299
dilithium;alumane;(2S)-2-aminochloranuidyl-N-methoxy-N-methylpent-4-enamide;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 1-methyl-3-phenylpyrazole-4-carboxylate;hydride;2-hydroxy-2-methylpropanenitrile;N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;1-methyl-N-[(2S)-1-oxopent-4-en-2-yl]-3-phenylpyrazole-4-carboxamide;(2S)-2-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]pent-4-enoyl cyanide;1-methyl-3-phenylpyrazole-4-carboxylic acid;oxolane;phenylboronic acid;hydroxide
CID 161252691
3-[[3-(2-Fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(2-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
CID 162175467
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
3-[[3-(3-Fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;methyl 3-amino-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-hydroxy-4-phenylbutanoate;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;hydrochloride
CID 167603952

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide?
The IUPAC name of potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide (CID 161380536) is potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide.
What is the SMILES notation for potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide?
The canonical SMILES for potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide is CCOC(=O)c1cn(C)nc1-c1cccc(F)c1.CCOC(=O)c1cn(C)nc1Br.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)O)c(-c2cccc(F)c2)n1.OB(O)c1cccc(F)c1.[K+].[OH-].
What is the InChIKey of potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide?
The InChIKey is VRQVRQGLGHZNKX-RZSSRHINSA-M. The full InChI is InChI=1S/C20H18FN3O2.C13H13FN2O2.C11H9FN2O2.C7H9BrN2O2.C6H6BFO2.K.H2O/c1-24-12-18(19(23-24)15-8-5-9-16(21)11-15)20(26)22-17(13-25)10-14-6-3-2-4-7-14;1-3-18-13(17)11-8-16(2)15-12(11)9-5-4-6-10(14)7-9;1-14-6-9(11(15)16)10(13-14)7-3-2-4-8(12)5-7;1-3-12-7(11)5-4-10(2)9-6(5)8;8-6-3-1-2-5(4-6)7(9)10;;/h2-9,11-13,17H,10H2,1H3,(H,22,26);4-8H,3H2,1-2H3;2-6H,1H3,(H,15,16);4H,3H2,1-2H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t17-;;;;;;/m0....../s1.
What are the key properties of potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide?
potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide has a molecular weight of 1248.93 g/mol, XLogP of 4.79, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 3-bromo-1-methylpyrazole-4-carboxylate;ethyl 3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylate;(3-fluorophenyl)boronic acid;3-(3-fluorophenyl)-1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrazole-4-carboxamide;3-(3-fluorophenyl)-1-methylpyrazole-4-carboxylic acid;hydroxide is sourced from PubChem (CID 161380536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).