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

C91H113B2I3K2N14O21 — CID 167625794

IUPACdipotassium;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
SMILESCC(C)n1cc(C(=O)O)c(-c2ccccc2)n1.CCOC(=O)c1cn(C(C)C)nc1-c1ccccc1.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(CC)nc1-c1ccccc1.CCOC(=O)c1cn[nH]c1I.CCn1cc(C(=O)O)c(-c2ccccc2)n1.CO.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-]
InChIInChI=1S/C15H18N2O2.C14H16N2O2.C13H14N2O2.C12H12N2O2.2C9H13IN2O2.2C6H7BO2.C6H7IN2O2.CH4O.2K.2H2O/c1-4-19-15(18)13-10-17(11(2)3)16-14(13)12-8-6-5-7-9-12;1-3-16-10-12(14(17)18-4-2)13(15-16)11-8-6-5-7-9-11;1-9(2)15-8-11(13(16)17)12(14-15)10-6-4-3-5-7-10;1-2-14-8-10(12(15)16)11(13-14)9-6-4-3-5-7-9;2*1-4-14-9(13)7-5-12(6(2)3)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-2;;;;/h5-11H,4H2,1-3H3;5-10H,3-4H2,1-2H3;3-9H,1-2H3,(H,16,17);3-8H,2H2,1H3,(H,15,16);2*5-6H,4H2,1-3H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);2H,1H3;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2
InChIKeyNBSSQMYPUAAVBU-UHFFFAOYSA-L
MW2219.51 g/mol
LogP8.83
Rot. Bonds24

About 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

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 (PubChem CID 167625794) has the molecular formula C91H113B2I3K2N14O21 and a molecular weight of 2219.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID167625794
Molecular FormulaC91H113B2I3K2N14O21
Molecular Weight2219.51 g/mol
Exact Mass2218.48
IUPAC Namedipotassium;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
SMILESCC(C)n1cc(C(=O)O)c(-c2ccccc2)n1.CCOC(=O)c1cn(C(C)C)nc1-c1ccccc1.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(CC)nc1-c1ccccc1.CCOC(=O)c1cn[nH]c1I.CCn1cc(C(=O)O)c(-c2ccccc2)n1.CO.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-]
InChIInChI=1S/C15H18N2O2.C14H16N2O2.C13H14N2O2.C12H12N2O2.2C9H13IN2O2.2C6H7BO2.C6H7IN2O2.CH4O.2K.2H2O/c1-4-19-15(18)13-10-17(11(2)3)16-14(13)12-8-6-5-7-9-12;1-3-16-10-12(14(17)18-4-2)13(15-16)11-8-6-5-7-9-11;1-9(2)15-8-11(13(16)17)12(14-15)10-6-4-3-5-7-10;1-2-14-8-10(12(15)16)11(13-14)9-6-4-3-5-7-9;2*1-4-14-9(13)7-5-12(6(2)3)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-2;;;;/h5-11H,4H2,1-3H3;5-10H,3-4H2,1-2H3;3-9H,1-2H3,(H,16,17);3-8H,2H2,1H3,(H,15,16);2*5-6H,4H2,1-3H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);2H,1H3;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2
InChIKeyNBSSQMYPUAAVBU-UHFFFAOYSA-L
XLogP8.83
TPSA502.85 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002219.51
LogP ≤ 58.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
Potassium;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;ethyl 1-methyl-3-phenylpyrazole-4-carboxylate;1-methyl-3-phenylpyrazole-4-carboxylic acid;phenylboronic acid;hydroxide
CID 161711929
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(C(=O)O)c(-c2ccccc2)n1.CCOC(=O)c1cn(C(C)C)nc1-c1ccccc1.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(C(C)C)nc1I.CCOC(=O)c1cn(CC)nc1-c1ccccc1.CCOC(=O)c1cn[nH]c1I.CCn1cc(C(=O)O)c(-c2ccccc2)n1.CO.OB(O)c1ccccc1.OB(O)c1ccccc1.[K+].[K+].[OH-].[OH-].
What is the InChIKey of 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?
The InChIKey is NBSSQMYPUAAVBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H18N2O2.C14H16N2O2.C13H14N2O2.C12H12N2O2.2C9H13IN2O2.2C6H7BO2.C6H7IN2O2.CH4O.2K.2H2O/c1-4-19-15(18)13-10-17(11(2)3)16-14(13)12-8-6-5-7-9-12;1-3-16-10-12(14(17)18-4-2)13(15-16)11-8-6-5-7-9-11;1-9(2)15-8-11(13(16)17)12(14-15)10-6-4-3-5-7-10;1-2-14-8-10(12(15)16)11(13-14)9-6-4-3-5-7-9;2*1-4-14-9(13)7-5-12(6(2)3)11-8(7)10;2*8-7(9)6-4-2-1-3-5-6;1-2-11-6(10)4-3-8-9-5(4)7;1-2;;;;/h5-11H,4H2,1-3H3;5-10H,3-4H2,1-2H3;3-9H,1-2H3,(H,16,17);3-8H,2H2,1H3,(H,15,16);2*5-6H,4H2,1-3H3;2*1-5,8-9H;3H,2H2,1H3,(H,8,9);2H,1H3;;;2*1H2/q;;;;;;;;;;2*+1;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 2219.51 g/mol, XLogP of 8.83, 24 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167625794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).