sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride

C93H109BCl5IN18NaO25P — CID 167641559

IUPACsodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride
SMILESC.C.CCOC(=O)c1cn(C)nc1-c1ccoc1.CCOC(=O)c1cn(C)nc1-c1ccoc1Cl.CCOC(=O)c1cn(C)nc1I.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)O)c(-c2ccoc2Cl)n1.NC(=O)C(O)C(N)Cc1ccccc1.OB(O)c1ccoc1.[2H]CP.[Na+].[OH-]
InChIInChI=1S/C19H19ClN4O4.C19H17ClN4O4.C11H11ClN2O3.C11H12N2O3.C10H14N2O2.C9H7ClN2O3.C7H9IN2O2.C4H5BO3.CH5P.2CH4.ClH.Na.H2O/c2*1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11;1-3-16-11(15)8-6-14(2)13-9(8)7-4-5-17-10(7)12;1-3-16-11(14)9-6-13(2)12-10(9)8-4-5-15-7-8;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-12-4-6(9(13)14)7(11-12)5-2-3-15-8(5)10;1-3-12-7(11)5-4-10(2)9-6(5)8;6-5(7)4-1-2-8-3-4;1-2;;;;;/h2-8,10,14,16,25H,9H2,1H3,(H2,21,26)(H,22,27);2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-5,8-9,13H,6,11H2,(H2,12,14);2-4H,1H3,(H,13,14);4H,3H2,1-2H3;1-3,6-7H;2H2,1H3;2*1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;;;
InChIKeyAZRHODCXMLRUDB-AUGUZFSVSA-M
MW2248.95 g/mol
LogP8.22
Rot. Bonds29

About sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride

sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride (PubChem CID 167641559) has the molecular formula C93H109BCl5IN18NaO25P and a molecular weight of 2248.95 g/mol. Its IUPAC name is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride
PubChem CID167641559
Molecular FormulaC93H109BCl5IN18NaO25P
Molecular Weight2248.95 g/mol
Exact Mass2245.51
IUPAC Namesodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride
SMILESC.C.CCOC(=O)c1cn(C)nc1-c1ccoc1.CCOC(=O)c1cn(C)nc1-c1ccoc1Cl.CCOC(=O)c1cn(C)nc1I.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)O)c(-c2ccoc2Cl)n1.NC(=O)C(O)C(N)Cc1ccccc1.OB(O)c1ccoc1.[2H]CP.[Na+].[OH-]
InChIInChI=1S/C19H19ClN4O4.C19H17ClN4O4.C11H11ClN2O3.C11H12N2O3.C10H14N2O2.C9H7ClN2O3.C7H9IN2O2.C4H5BO3.CH5P.2CH4.ClH.Na.H2O/c2*1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11;1-3-16-11(15)8-6-14(2)13-9(8)7-4-5-17-10(7)12;1-3-16-11(14)9-6-13(2)12-10(9)8-4-5-15-7-8;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-12-4-6(9(13)14)7(11-12)5-2-3-15-8(5)10;1-3-12-7(11)5-4-10(2)9-6(5)8;6-5(7)4-1-2-8-3-4;1-2;;;;;/h2-8,10,14,16,25H,9H2,1H3,(H2,21,26)(H,22,27);2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-5,8-9,13H,6,11H2,(H2,12,14);2-4H,1H3,(H,13,14);4H,3H2,1-2H3;1-3,6-7H;2H2,1H3;2*1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;;;
InChIKeyAZRHODCXMLRUDB-AUGUZFSVSA-M
XLogP8.22
TPSA643.44 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms145
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002248.95
LogP ≤ 58.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride (CID 167641559) is sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride is C.C.CCOC(=O)c1cn(C)nc1-c1ccoc1.CCOC(=O)c1cn(C)nc1-c1ccoc1Cl.CCOC(=O)c1cn(C)nc1I.Cl.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(O)C(N)=O)c(-c2ccoc2Cl)n1.Cn1cc(C(=O)O)c(-c2ccoc2Cl)n1.NC(=O)C(O)C(N)Cc1ccccc1.OB(O)c1ccoc1.[2H]CP.[Na+].[OH-].
What is the InChIKey of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride?
The InChIKey is AZRHODCXMLRUDB-AUGUZFSVSA-M. The full InChI is InChI=1S/C19H19ClN4O4.C19H17ClN4O4.C11H11ClN2O3.C11H12N2O3.C10H14N2O2.C9H7ClN2O3.C7H9IN2O2.C4H5BO3.CH5P.2CH4.ClH.Na.H2O/c2*1-24-10-13(15(23-24)12-7-8-28-17(12)20)19(27)22-14(16(25)18(21)26)9-11-5-3-2-4-6-11;1-3-16-11(15)8-6-14(2)13-9(8)7-4-5-17-10(7)12;1-3-16-11(14)9-6-13(2)12-10(9)8-4-5-15-7-8;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;1-12-4-6(9(13)14)7(11-12)5-2-3-15-8(5)10;1-3-12-7(11)5-4-10(2)9-6(5)8;6-5(7)4-1-2-8-3-4;1-2;;;;;/h2-8,10,14,16,25H,9H2,1H3,(H2,21,26)(H,22,27);2-8,10,14H,9H2,1H3,(H2,21,26)(H,22,27);4-6H,3H2,1-2H3;4-7H,3H2,1-2H3;1-5,8-9,13H,6,11H2,(H2,12,14);2-4H,1H3,(H,13,14);4H,3H2,1-2H3;1-3,6-7H;2H2,1H3;2*1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/i;;;;;;;;1D;;;;;.
What are the key properties of sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride?
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride has a molecular weight of 2248.95 g/mol, XLogP of 8.22, 29 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylic acid;deuteriomethylphosphane;ethyl 3-(2-chlorofuran-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-(furan-3-yl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;furan-3-ylboronic acid;methane;hydroxide;hydrochloride is sourced from PubChem (CID 167641559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).