N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide

C28H30N4O4 — CID 139212937

IUPACN-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H30N4O4/c1-5-6-12-21-26-24(16-28(2,3)17-25(26)33)31(29-21)22-14-13-20(15-23(22)32(35)36)27(34)30(4)18-19-10-8-7-9-11-19/h5,7-11,13-15H,1,6,12,16-18H2,2-4H3
InChIKeyPHBVKZSIPWWZOM-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.33
Rot. Bonds8

About N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide

N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide (PubChem CID 139212937) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
PubChem CID139212937
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide
SMILESC=CCCc1nn(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H30N4O4/c1-5-6-12-21-26-24(16-28(2,3)17-25(26)33)31(29-21)22-14-13-20(15-23(22)32(35)36)27(34)30(4)18-19-10-8-7-9-11-19/h5,7-11,13-15H,1,6,12,16-18H2,2-4H3
InChIKeyPHBVKZSIPWWZOM-UHFFFAOYSA-N
XLogP5.33
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitro-N-propylbenzamide
CID 139212958
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254087
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 139254104
4-[3-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-3-nitro-N-propylbenzamide
CID 139254101
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254089
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
3-amino-4-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 139213019
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
6-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 139213065
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide (CID 139212937) is N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide is C=CCCc1nn(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2[N+](=O)[O-])c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is PHBVKZSIPWWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-5-6-12-21-26-24(16-28(2,3)17-25(26)33)31(29-21)22-14-13-20(15-23(22)32(35)36)27(34)30(4)18-19-10-8-7-9-11-19/h5,7-11,13-15H,1,6,12,16-18H2,2-4H3.
What are the key properties of N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide?
N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 486.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 139212937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).