[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate

C31H34FN5O6 — CID 67519085

IUPAC[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate
SMILES[H]/N=C(\Oc1ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(-c3ccccc3)c2=O)cc1F)c1cc(OC)c(OC)cc1NC
InChIInChI=1S/C31H34FN5O6/c1-18-27(30(39)37(20-10-8-7-9-11-20)36(18)17-31(2,3)40)29(38)35-19-12-13-24(22(32)14-19)43-28(33)21-15-25(41-5)26(42-6)16-23(21)34-4/h7-16,33-34,40H,17H2,1-6H3,(H,35,38)/b33-28-
InChIKeyRCYNWKZKUAOGDE-MDVFONAFSA-N
MW591.64 g/mol
LogP4.57
Rot. Bonds10

About [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate

[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate (PubChem CID 67519085) has the molecular formula C31H34FN5O6 and a molecular weight of 591.64 g/mol. Its IUPAC name is [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate.

Molecular Properties

Compound Name[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate
PubChem CID67519085
Molecular FormulaC31H34FN5O6
Molecular Weight591.64 g/mol
Exact Mass591.25
IUPAC Name[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate
SMILES[H]/N=C(\Oc1ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(-c3ccccc3)c2=O)cc1F)c1cc(OC)c(OC)cc1NC
InChIInChI=1S/C31H34FN5O6/c1-18-27(30(39)37(20-10-8-7-9-11-20)36(18)17-31(2,3)40)29(38)35-19-12-13-24(22(32)14-19)43-28(33)21-15-25(41-5)26(42-6)16-23(21)34-4/h7-16,33-34,40H,17H2,1-6H3,(H,35,38)/b33-28-
InChIKeyRCYNWKZKUAOGDE-MDVFONAFSA-N
XLogP4.57
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate with MolForge

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Related Compounds

7-[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 59864469
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminopropanoate;hydrochloride
CID 66669771
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
N-[4-[2-amino-5-(4-methoxyphenyl)-3-pyridinyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90256822
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
CID 46938231
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;dihydrochloride
CID 46938230
ethane;N-[3-fluoro-4-[(8-hydroxy-6,7-dihydro-5H-cyclohepta[b]pyridin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylbutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 143321216
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
N-(4-bromo-3-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383942
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
N-[3-fluoro-4-[(7-methoxyquinolin-4-yl)methyl]phenyl]-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenylpyrazole-4-carboxamide
CID 70912997
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate?
The IUPAC name of [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate (CID 67519085) is [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate.
What is the SMILES notation for [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate?
The canonical SMILES for [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate is [H]/N=C(\Oc1ccc(NC(=O)c2c(C)n(CC(C)(C)O)n(-c3ccccc3)c2=O)cc1F)c1cc(OC)c(OC)cc1NC.
What is the InChIKey of [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate?
The InChIKey is RCYNWKZKUAOGDE-MDVFONAFSA-N. The full InChI is InChI=1S/C31H34FN5O6/c1-18-27(30(39)37(20-10-8-7-9-11-20)36(18)17-31(2,3)40)29(38)35-19-12-13-24(22(32)14-19)43-28(33)21-15-25(41-5)26(42-6)16-23(21)34-4/h7-16,33-34,40H,17H2,1-6H3,(H,35,38)/b33-28-.
What are the key properties of [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate?
[2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate has a molecular weight of 591.64 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carbonyl]amino]phenyl] 4,5-dimethoxy-2-(methylamino)benzenecarboximidate is sourced from PubChem (CID 67519085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).