dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide

C97H118BrK2N14NaO23 — CID 158739339

IUPACdipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(-c2cn3nccc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C21H26N2O5.C19H21N3O3.C17H17N3O3.C16H17N3O.C12H15BrO.C9H12N2O4.C2H4O2.CH2O3.2K.H3N.Na.H2O.H/c1-6-27-19(25)16-12-17(20(26)28-7-2)23(22-16)13-18(24)14-8-10-15(11-9-14)21(3,4)5;1-5-25-18(24)14-10-16-17(23)20-15(11-22(16)21-14)12-6-8-13(9-7-12)19(2,3)4;1-17(2,3)11-6-4-10(5-7-11)13-9-20-14(15(21)18-13)8-12(19-20)16(22)23;1-16(2,3)12-6-4-11(5-7-12)13-10-19-14(8-9-17-19)15(20)18-13;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-2(3)4;2-1-4-3;;;;;;/h8-12H,6-7,13H2,1-5H3;6-11H,5H2,1-4H3,(H,20,23);4-9H,1-3H3,(H,18,21)(H,22,23);4-10H,1-3H3,(H,18,20);4-7H,8H2,1-3H3;5H,3-4H2,1-2H3,(H,10,11);1H3,(H,3,4);1,3H;;;1H3;;1H2;/q;;;;;;;;2*+1;;+1;;-1/p-2
InChIKeyDMCAUOSBXKUBEO-UHFFFAOYSA-L
MW2029.18 g/mol
LogP6.21
Rot. Bonds20

About dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide

dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide (PubChem CID 158739339) has the molecular formula C97H118BrK2N14NaO23 and a molecular weight of 2029.18 g/mol. Its IUPAC name is dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide.

Molecular Properties

Compound Namedipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide
PubChem CID158739339
Molecular FormulaC97H118BrK2N14NaO23
Molecular Weight2029.18 g/mol
Exact Mass2026.68
IUPAC Namedipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide
SMILESCC(=O)O.CC(C)(C)c1ccc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(-c2cn3nccc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C21H26N2O5.C19H21N3O3.C17H17N3O3.C16H17N3O.C12H15BrO.C9H12N2O4.C2H4O2.CH2O3.2K.H3N.Na.H2O.H/c1-6-27-19(25)16-12-17(20(26)28-7-2)23(22-16)13-18(24)14-8-10-15(11-9-14)21(3,4)5;1-5-25-18(24)14-10-16-17(23)20-15(11-22(16)21-14)12-6-8-13(9-7-12)19(2,3)4;1-17(2,3)11-6-4-10(5-7-11)13-9-20-14(15(21)18-13)8-12(19-20)16(22)23;1-16(2,3)12-6-4-11(5-7-12)13-10-19-14(8-9-17-19)15(20)18-13;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-2(3)4;2-1-4-3;;;;;;/h8-12H,6-7,13H2,1-5H3;6-11H,5H2,1-4H3,(H,20,23);4-9H,1-3H3,(H,18,21)(H,22,23);4-10H,1-3H3,(H,18,20);4-7H,8H2,1-3H3;5H,3-4H2,1-2H3,(H,10,11);1H3,(H,3,4);1,3H;;;1H3;;1H2;/q;;;;;;;;2*+1;;+1;;-1/p-2
InChIKeyDMCAUOSBXKUBEO-UHFFFAOYSA-L
XLogP6.21
TPSA551.58 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002029.18
LogP ≤ 56.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide with MolForge

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Related Compounds

magnesium;dipotassium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;6-(4-bromophenyl)-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one;carbanide;ethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydride;6-[4-(2-hydroxypropan-2-yl)phenyl]-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one;methyl 4-(2-methyl-4-oxo-5H-pyrazolo[1,5-a]pyrazin-6-yl)benzoate;oxido formate;chloride
CID 159972607
lithium;alumane;6-(4-tert-butylphenyl)-2-(hydroxymethyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carbaldehyde;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxolane
CID 158279696
dipotassium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-2-methyl-5H-pyrazolo[1,5-a]pyrazin-4-one;ethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate;ethyl 2-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydride;oxido formate
CID 159613121
lithium;tert-butyl 2-bromoacetate;1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid;diethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;3-ethoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-5-carboxylic acid;1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid;trans-(1S,2S)-2-phenylmethoxycyclohexan-1-amine;hydroxide
CID 161049626

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide?
The IUPAC name of dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide (CID 158739339) is dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide.
What is the SMILES notation for dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide?
The canonical SMILES for dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide is CC(=O)O.CC(C)(C)c1ccc(-c2cn3nc(C(=O)O)cc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(-c2cn3nccc3c(=O)[nH]2)cc1.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C(=O)OCC)[nH]n1.CCOC(=O)c1cc(C(=O)OCC)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide?
The InChIKey is DMCAUOSBXKUBEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2O5.C19H21N3O3.C17H17N3O3.C16H17N3O.C12H15BrO.C9H12N2O4.C2H4O2.CH2O3.2K.H3N.Na.H2O.H/c1-6-27-19(25)16-12-17(20(26)28-7-2)23(22-16)13-18(24)14-8-10-15(11-9-14)21(3,4)5;1-5-25-18(24)14-10-16-17(23)20-15(11-22(16)21-14)12-6-8-13(9-7-12)19(2,3)4;1-17(2,3)11-6-4-10(5-7-11)13-9-20-14(15(21)18-13)8-12(19-20)16(22)23;1-16(2,3)12-6-4-11(5-7-12)13-10-19-14(8-9-17-19)15(20)18-13;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-14-8(12)6-5-7(11-10-6)9(13)15-4-2;1-2(3)4;2-1-4-3;;;;;;/h8-12H,6-7,13H2,1-5H3;6-11H,5H2,1-4H3,(H,20,23);4-9H,1-3H3,(H,18,21)(H,22,23);4-10H,1-3H3,(H,18,20);4-7H,8H2,1-3H3;5H,3-4H2,1-2H3,(H,10,11);1H3,(H,3,4);1,3H;;;1H3;;1H2;/q;;;;;;;;2*+1;;+1;;-1/p-2.
What are the key properties of dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide?
dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide has a molecular weight of 2029.18 g/mol, XLogP of 6.21, 20 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid;6-(4-tert-butylphenyl)-5H-pyrazolo[1,5-a]pyrazin-4-one;diethyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate;diethyl 1H-pyrazole-3,5-dicarboxylate;ethyl 6-(4-tert-butylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate;hydride;oxido formate;hydroxide is sourced from PubChem (CID 158739339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).