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

C77H101BrK2N10O15 — CID 159613121

IUPACdipotassium;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
SMILESCC(=O)O.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C19H24N2O3.C17H19N3O.C12H15BrO.C7H10N2O2.C2H4O2.CH2O3.2K.H3N.H/c1-6-24-18(23)16-11-13(2)21(20-16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-6-24-18(23)16-11-13(2)20-21(16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-11-9-15-16(21)18-14(10-20(15)19-11)12-5-7-13(8-6-12)17(2,3)4;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-11-7(10)6-4-5(2)8-9-6;1-2(3)4;2-1-4-3;;;;/h2*7-11H,6,12H2,1-5H3;5-10H,1-4H3,(H,18,21);4-7H,8H2,1-3H3;4H,3H2,1-2H3,(H,8,9);1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;;2*+1;;-1/p-1
InChIKeyLWYYJEPEYLMHKP-UHFFFAOYSA-M
MW1564.81 g/mol
LogP7.66
Rot. Bonds16

About 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

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 (PubChem CID 159613121) has the molecular formula C77H101BrK2N10O15 and a molecular weight of 1564.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID159613121
Molecular FormulaC77H101BrK2N10O15
Molecular Weight1564.81 g/mol
Exact Mass1562.59
IUPAC Namedipotassium;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
SMILESCC(=O)O.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/2C19H24N2O3.C17H19N3O.C12H15BrO.C7H10N2O2.C2H4O2.CH2O3.2K.H3N.H/c1-6-24-18(23)16-11-13(2)21(20-16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-6-24-18(23)16-11-13(2)20-21(16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-11-9-15-16(21)18-14(10-20(15)19-11)12-5-7-13(8-6-12)17(2,3)4;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-11-7(10)6-4-5(2)8-9-6;1-2(3)4;2-1-4-3;;;;/h2*7-11H,6,12H2,1-5H3;5-10H,1-4H3,(H,18,21);4-7H,8H2,1-3H3;4H,3H2,1-2H3,(H,8,9);1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;;2*+1;;-1/p-1
InChIKeyLWYYJEPEYLMHKP-UHFFFAOYSA-M
XLogP7.66
TPSA366.25 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.81
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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;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 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
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 157394827
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
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 3-methyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-5-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 161683777

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CC(C)(C)c1ccc(C(=O)CBr)cc1.CCOC(=O)c1cc(C)[nH]n1.CCOC(=O)c1cc(C)n(CC(=O)c2ccc(C(C)(C)C)cc2)n1.CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C(C)(C)C)cc1.Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn2n1.N.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is LWYYJEPEYLMHKP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C19H24N2O3.C17H19N3O.C12H15BrO.C7H10N2O2.C2H4O2.CH2O3.2K.H3N.H/c1-6-24-18(23)16-11-13(2)21(20-16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-6-24-18(23)16-11-13(2)20-21(16)12-17(22)14-7-9-15(10-8-14)19(3,4)5;1-11-9-15-16(21)18-14(10-20(15)19-11)12-5-7-13(8-6-12)17(2,3)4;1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;1-3-11-7(10)6-4-5(2)8-9-6;1-2(3)4;2-1-4-3;;;;/h2*7-11H,6,12H2,1-5H3;5-10H,1-4H3,(H,18,21);4-7H,8H2,1-3H3;4H,3H2,1-2H3,(H,8,9);1H3,(H,3,4);1,3H;;;1H3;/q;;;;;;;2*+1;;-1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1564.81 g/mol, XLogP of 7.66, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159613121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).