sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide

C113H110BIN13NaO16 — CID 159005845

IUPACsodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
SMILESCCOC(=O)c1ccccc1NC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(B(O)O)cc1.Ic1cnn(Cc2ccccc2)c1.O=C(CCc1ccc(-c2cn[nH]c2)cc1)Nc1ccccc1C(=O)O.O=C(CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1)Nc1ccccc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C28H27N3O3.C26H23N3O3.C20H20N2O2.C19H17N3O3.C10H13BO4.C10H9IN2.Na.H2O/c1-2-34-28(33)25-10-6-7-11-26(25)30-27(32)17-14-21-12-15-23(16-13-21)24-18-29-31(20-24)19-22-8-4-3-5-9-22;30-25(28-24-9-5-4-8-23(24)26(31)32)15-12-19-10-13-21(14-11-19)22-16-27-29(18-22)17-20-6-2-1-3-7-20;1-24-20(23)12-9-16-7-10-18(11-8-16)19-13-21-22(15-19)14-17-5-3-2-4-6-17;23-18(22-17-4-2-1-3-16(17)19(24)25)10-7-13-5-8-14(9-6-13)15-11-20-21-12-15;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;;/h3-13,15-16,18,20H,2,14,17,19H2,1H3,(H,30,32);1-11,13-14,16,18H,12,15,17H2,(H,28,30)(H,31,32);2-8,10-11,13,15H,9,12,14H2,1H3;1-6,8-9,11-12H,7,10H2,(H,20,21)(H,22,23)(H,24,25);2-3,5-6,13-14H,4,7H2,1H3;1-6,8H,7H2;;1H2/q;;;;;;+1;/p-1
InChIKeyJRXHEESBPMGMML-UHFFFAOYSA-M
MW2066.90 g/mol
LogP16.10
Rot. Bonds35

About sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide

sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide (PubChem CID 159005845) has the molecular formula C113H110BIN13NaO16 and a molecular weight of 2066.90 g/mol. Its IUPAC name is sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
PubChem CID159005845
Molecular FormulaC113H110BIN13NaO16
Molecular Weight2066.90 g/mol
Exact Mass2065.72
IUPAC Namesodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide
SMILESCCOC(=O)c1ccccc1NC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(B(O)O)cc1.Ic1cnn(Cc2ccccc2)c1.O=C(CCc1ccc(-c2cn[nH]c2)cc1)Nc1ccccc1C(=O)O.O=C(CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1)Nc1ccccc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C28H27N3O3.C26H23N3O3.C20H20N2O2.C19H17N3O3.C10H13BO4.C10H9IN2.Na.H2O/c1-2-34-28(33)25-10-6-7-11-26(25)30-27(32)17-14-21-12-15-23(16-13-21)24-18-29-31(20-24)19-22-8-4-3-5-9-22;30-25(28-24-9-5-4-8-23(24)26(31)32)15-12-19-10-13-21(14-11-19)22-16-27-29(18-22)17-20-6-2-1-3-7-20;1-24-20(23)12-9-16-7-10-18(11-8-16)19-13-21-22(15-19)14-17-5-3-2-4-6-17;23-18(22-17-4-2-1-3-16(17)19(24)25)10-7-13-5-8-14(9-6-13)15-11-20-21-12-15;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;;/h3-13,15-16,18,20H,2,14,17,19H2,1H3,(H,30,32);1-11,13-14,16,18H,12,15,17H2,(H,28,30)(H,31,32);2-8,10-11,13,15H,9,12,14H2,1H3;1-6,8-9,11-12H,7,10H2,(H,20,21)(H,22,23)(H,24,25);2-3,5-6,13-14H,4,7H2,1H3;1-6,8H,7H2;;1H2/q;;;;;;+1;/p-1
InChIKeyJRXHEESBPMGMML-UHFFFAOYSA-M
XLogP16.10
TPSA411.22 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.90
LogP ≤ 516.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide with MolForge

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Related Compounds

lithium;N-(3-aminopropyl)-4-(1H-indazol-3-yl)benzamide;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[[4-(1H-indazol-3-yl)benzoyl]amino]propyl]carbamate;tert-butyl N-[3-[[4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoyl]amino]propyl]carbamate;2-(chloromethoxy)ethyl-trimethylsilane;1H-indazole;4-(1H-indazol-3-yl)-N-[3-(methylamino)propyl]benzamide;3-iodo-2H-indazole;2-[(3-iodoindazol-1-yl)methoxy]ethyl-trimethylsilane;(4-methoxycarbonylphenyl)boronic acid;methyl 4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoate;molecular iodine;4-[1-(2-trimethylsilylethoxymethyl)indazol-3-yl]benzoic acid;hydroxide;hydroiodide
CID 157354155
Lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
CID 158669486
dipotassium;cyclopropylboronic acid;1-cyclopropyl-3-phenylpyrazole-4-carboxylic acid;ethyl 1-cyclopropyl-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-iodopyrazole-4-carboxylate;ethyl 1-(cyclopropylmethyl)-3-phenylpyrazole-4-carboxylate;ethyl 1-cyclopropyl-3-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;phenylboronic acid;dihydroxide
CID 159875005
dipotassium;ethyl 1-ethyl-3-phenylpyrazole-4-carboxylate;bis(ethyl 3-iodo-1-propan-2-ylpyrazole-4-carboxylate);ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 3-phenyl-1-propan-2-ylpyrazole-4-carboxylate;1-ethyl-3-phenylpyrazole-4-carboxylic acid;methanol;phenylboronic acid;3-phenyl-1-propan-2-ylpyrazole-4-carboxylic acid;dihydroxide
CID 167625794
lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide;ethyl 3-iodo-1-phenylpyrazole-4-carboxylate;ethyl 5-iodo-1H-pyrazole-4-carboxylate;ethyl 1-phenyl-3-prop-1-ynylpyrazole-4-carboxylate;phenylboronic acid;1-phenyl-3-prop-1-ynylpyrazole-4-carboxylic acid;prop-1-yne;hydroxide;hydrate
CID 167658176
sodium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-iodo-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-1-methyl-3-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide;3-amino-2-hydroxy-4-phenylbutanamide;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;3-iodo-1-methylpyrazole-4-carboxylic acid;methanamine;methanol;(3-methoxycarbonylphenyl)boronic acid;methyl 3-[4-[(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)carbamoyl]-1-methylpyrazol-3-yl]benzoate;hydroxide;hydrochloride
CID 167697085

Frequently Asked Questions

What is the IUPAC name of sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide?
The IUPAC name of sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide (CID 159005845) is sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide.
What is the SMILES notation for sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide?
The canonical SMILES for sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide is CCOC(=O)c1ccccc1NC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.COC(=O)CCc1ccc(B(O)O)cc1.Ic1cnn(Cc2ccccc2)c1.O=C(CCc1ccc(-c2cn[nH]c2)cc1)Nc1ccccc1C(=O)O.O=C(CCc1ccc(-c2cnn(Cc3ccccc3)c2)cc1)Nc1ccccc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide?
The InChIKey is JRXHEESBPMGMML-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N3O3.C26H23N3O3.C20H20N2O2.C19H17N3O3.C10H13BO4.C10H9IN2.Na.H2O/c1-2-34-28(33)25-10-6-7-11-26(25)30-27(32)17-14-21-12-15-23(16-13-21)24-18-29-31(20-24)19-22-8-4-3-5-9-22;30-25(28-24-9-5-4-8-23(24)26(31)32)15-12-19-10-13-21(14-11-19)22-16-27-29(18-22)17-20-6-2-1-3-7-20;1-24-20(23)12-9-16-7-10-18(11-8-16)19-13-21-22(15-19)14-17-5-3-2-4-6-17;23-18(22-17-4-2-1-3-16(17)19(24)25)10-7-13-5-8-14(9-6-13)15-11-20-21-12-15;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;;/h3-13,15-16,18,20H,2,14,17,19H2,1H3,(H,30,32);1-11,13-14,16,18H,12,15,17H2,(H,28,30)(H,31,32);2-8,10-11,13,15H,9,12,14H2,1H3;1-6,8-9,11-12H,7,10H2,(H,20,21)(H,22,23)(H,24,25);2-3,5-6,13-14H,4,7H2,1H3;1-6,8H,7H2;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide?
sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide has a molecular weight of 2066.90 g/mol, XLogP of 16.10, 35 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-benzyl-4-iodopyrazole;2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoic acid;ethyl 2-[3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoylamino]benzoate;[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid;methyl 3-[4-(1-benzylpyrazol-4-yl)phenyl]propanoate;2-[3-[4-(1H-pyrazol-4-yl)phenyl]propanoylamino]benzoic acid;hydroxide is sourced from PubChem (CID 159005845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).