ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane

C47H49N9O8 — CID 160646251

IUPACethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane
SMILESC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.CH4/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;1H4
InChIKeyRJUZMMQIKCPLIC-UHFFFAOYSA-N
MW867.96 g/mol
LogP7.59
Rot. Bonds10

About ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane

ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane (PubChem CID 160646251) has the molecular formula C47H49N9O8 and a molecular weight of 867.96 g/mol. Its IUPAC name is ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane.

Molecular Properties

Compound Nameethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane
PubChem CID160646251
Molecular FormulaC47H49N9O8
Molecular Weight867.96 g/mol
Exact Mass867.37
IUPAC Nameethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane
SMILESC.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.CH4/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;1H4
InChIKeyRJUZMMQIKCPLIC-UHFFFAOYSA-N
XLogP7.59
TPSA236.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.96
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane with MolForge

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Related Compounds

methyl isoquinoline-1-carboxylate;4,4,4-trifluoro-1-isoquinolin-1-ylbutane-1,3-dione;1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
CID 157870356
2-Chloroquinazoline;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;hydrazine;quinazolin-2-ylhydrazine;hydrate
CID 157979050
Methyl 2,4-dioxo-4-pyridin-3-ylbutanoate;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
CID 158639106
ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
CID 159040192
lithium;N-aminochloranuidylquinolin-5-amine;ethyl 2-methyl-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;N-methoxymethanamine;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
CID 159220023
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-3-phenylpyrazol-5-yl)propan-1-one;1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 159252603
Lithium;ethyl 2-isoquinolin-1-yl-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;isoquinolin-1-ylhydrazine;2-isoquinolin-1-yl-5-methylpyrazole-3-carboxylic acid;hydroxide
CID 159253806
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-5-phenylpyrazol-3-yl)propan-1-one;1-methyl-5-phenylpyrazole-3-carboxylic acid
CID 159903158
Lithium;ethyl 2-[(methoxyamino)methyl]-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;quinolin-5-amine;quinolin-5-ylhydrazine;hydroxide;hydrate
CID 160441166
diethyl oxalate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;ethyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(3-pyridin-2-yl-1H-pyrazol-5-yl)propan-1-one;1-pyridin-2-ylethanone;3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
CID 161099253
Lithium;ethyl 2-imino-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;methanol;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;quinolin-5-amine;quinolin-5-ylhydrazine;hydroxide;hydrate
CID 164978180
Lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate
CID 165066591

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane?
The IUPAC name of ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane (CID 160646251) is ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane.
What is the SMILES notation for ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane?
The canonical SMILES for ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane is C.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12.
What is the InChIKey of ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane?
The InChIKey is RJUZMMQIKCPLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.CH4/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;1H4.
What are the key properties of ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane?
ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane has a molecular weight of 867.96 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane is sourced from PubChem (CID 160646251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).