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

C74H75N11O9 — CID 159252603

IUPACethyl 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
SMILESCCOC(=O)C(=O)CC(=O)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)nn1C.Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ccccc4)nn3C)cc2C)ccn1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cn1nc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C25H24N4O.C13H15N3.C13H14N2O2.C12H12O4.C11H10N2O2/c1-17-13-19(16-27-25(17)21-11-12-26-18(2)14-21)9-10-24(30)23-15-22(28-29(23)3)20-7-5-4-6-8-20;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h4-8,11-16H,9-10H2,1-3H3;3-6,8H,7,14H2,1-2H3;4-9H,3H2,1-2H3;3-7H,2,8H2,1H3;2-7H,1H3,(H,14,15)
InChIKeyKVMKLIASABOAKS-UHFFFAOYSA-N
MW1262.48 g/mol
LogP12.64
Rot. Bonds18

About 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

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 (PubChem CID 159252603) has the molecular formula C74H75N11O9 and a molecular weight of 1262.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159252603
Molecular FormulaC74H75N11O9
Molecular Weight1262.48 g/mol
Exact Mass1261.57
IUPAC Nameethyl 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
SMILESCCOC(=O)C(=O)CC(=O)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)nn1C.Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ccccc4)nn3C)cc2C)ccn1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cn1nc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C25H24N4O.C13H15N3.C13H14N2O2.C12H12O4.C11H10N2O2/c1-17-13-19(16-27-25(17)21-11-12-26-18(2)14-21)9-10-24(30)23-15-22(28-29(23)3)20-7-5-4-6-8-20;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h4-8,11-16H,9-10H2,1-3H3;3-6,8H,7,14H2,1-2H3;4-9H,3H2,1-2H3;3-7H,2,8H2,1H3;2-7H,1H3,(H,14,15)
InChIKeyKVMKLIASABOAKS-UHFFFAOYSA-N
XLogP12.64
TPSA272.15 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.48
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(4R)-5-(3,5-difluorophenyl)-4-[3-[3-[4-(dimethylamino)butanoyl]phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoic acid;N',N'-dimethylethane-1,2-diamine;methyl 3-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]benzoate
CID 162216036
2-[[1-[2-Methyl-4-[2-[[6-(pyrazol-1-ylmethyl)-3-pyridinyl]methyl]pyridine-4-carbonyl]oxybutyl]-6-(pyrazol-1-ylmethyl)pyridin-1-ium-3-yl]methyl]pyridine-4-carboxylic acid
CID 123278917
(2,4-Dioxo-4-pyridin-3-ylbutanoyl)-methylideneoxidanium;methylhydrazine;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;methyl 1-methyl-5-pyridin-3-ylpyrazole-3-carboxylate
CID 157282335
3-[[5-Ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-ethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylate
CID 157622241
ethyl 2-oxo-2-[8-oxo-2-(1-pyridin-3-ylpyrazol-4-yl)-6,7-dihydro-5H-quinolin-7-yl]acetate;ethyl 8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-2H-pyrazolo[4,3-h]quinoline-3-carboxylate;hydrazine;hydrate
CID 157864239
6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[hydroxy-(1-methylpyrazol-3-yl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-(cyclohexylmethyl)-5H-cyclopenta[b]pyridine-4-carboxylate;methyl 6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;6-[(4-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;methyl 6-propyl-5H-cyclopenta[b]pyridine-4-carboxylate;6-propyl-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 158129256
Methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid
CID 158233837
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
Cyclobutanone;3-[[1-(1-cyclobutylpiperidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-cyclobutylpiperidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate
CID 158865754
3-[[1-(1-Ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-(1-ethylpiperidin-4-yl)-5-methylpyrazol-4-yl]methyl]pyridine-4-carboxylate
CID 159012475
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(=O)CC(=O)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)nn1C.Cc1cc(-c2ncc(CCC(=O)c3cc(-c4ccccc4)nn3C)cc2C)ccn1.Cc1cc(-c2ncc(CN)cc2C)ccn1.Cn1nc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is KVMKLIASABOAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O.C13H15N3.C13H14N2O2.C12H12O4.C11H10N2O2/c1-17-13-19(16-27-25(17)21-11-12-26-18(2)14-21)9-10-24(30)23-15-22(28-29(23)3)20-7-5-4-6-8-20;1-9-5-11(7-14)8-16-13(9)12-3-4-15-10(2)6-12;1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10;1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9;1-13-10(11(14)15)7-9(12-13)8-5-3-2-4-6-8/h4-8,11-16H,9-10H2,1-3H3;3-6,8H,7,14H2,1-2H3;4-9H,3H2,1-2H3;3-7H,2,8H2,1H3;2-7H,1H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 1262.48 g/mol, XLogP of 12.64, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159252603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).