N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid

C28H26N10O5 — CID 160600754

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1
InChIInChI=1S/C19H18N6O3.C9H8N4O2/c1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9/h2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);2-5H,1H3,(H,14,15)
InChIKeyREFVLWBTTCYBOM-UHFFFAOYSA-N
MW582.58 g/mol
LogP1.04
Rot. Bonds9

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid (PubChem CID 160600754) has the molecular formula C28H26N10O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid
PubChem CID160600754
Molecular FormulaC28H26N10O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1
InChIInChI=1S/C19H18N6O3.C9H8N4O2/c1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9/h2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);2-5H,1H3,(H,14,15)
InChIKeyREFVLWBTTCYBOM-UHFFFAOYSA-N
XLogP1.04
TPSA213.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
Example 10-15
CID 135383243
5-(1H-imidazol-5-ylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56718199
4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 71709461
5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid
CID 59723028
4-[[1-(3-Carbamoyl-2-phenylimidazo[1,2-a]pyridin-7-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 117770974
6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 126623580
3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid;[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161611147
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxamide;2-chloropyrimidine;methane;1-pyrimidin-2-yl-4-(trifluoromethyl)pyrazole-5-carboxylic acid;2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine;4-(trifluoromethyl)-2H-pyrrole
CID 161735188
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 167550736

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid (CID 160600754) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ncccn2)n1.Cc1cc(C(=O)O)n(-c2ncccn2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid?
The InChIKey is REFVLWBTTCYBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3.C9H8N4O2/c1-12-10-15(25(24-12)19-21-8-5-9-22-19)18(28)23-14(16(26)17(20)27)11-13-6-3-2-4-7-13;1-6-5-7(8(14)15)13(12-6)9-10-3-2-4-11-9/h2-10,14H,11H2,1H3,(H2,20,27)(H,23,28);2-5H,1H3,(H,14,15).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid has a molecular weight of 582.58 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide;5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 160600754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).