4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide

C25H26N4O5 — CID 139254087

IUPAC4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(-n2nc(-c3ccccc3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O5/c1-25(2)14-20-22(21(30)15-25)23(16-7-5-4-6-8-16)27-28(20)18-10-9-17(13-19(18)29(32)33)24(31)26-11-12-34-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31)
InChIKeyDLZUEFCVHUUNBN-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.98
Rot. Bonds7

About 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide

4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 139254087) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID139254087
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(-n2nc(-c3ccccc3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N4O5/c1-25(2)14-20-22(21(30)15-25)23(16-7-5-4-6-8-16)27-28(20)18-10-9-17(13-19(18)29(32)33)24(31)26-11-12-34-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31)
InChIKeyDLZUEFCVHUUNBN-UHFFFAOYSA-N
XLogP3.98
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 139254104
4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254089
4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
CID 139254101
N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
CID 139212937
4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
CID 139212958
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(2-methoxyethyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
CID 3152511
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60516214
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide (CID 139254087) is 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide is COCCNC(=O)c1ccc(-n2nc(-c3ccccc3)c3c2CC(C)(C)CC3=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is DLZUEFCVHUUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-25(2)14-20-22(21(30)15-25)23(16-7-5-4-6-8-16)27-28(20)18-10-9-17(13-19(18)29(32)33)24(31)26-11-12-34-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,31).
What are the key properties of 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide?
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 462.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 139254087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).