N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C24H24N6O4 — CID 112798364

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O4/c1-14(2)12-18(23-25-16-8-4-5-9-17(16)26-23)27-24(32)22-21(31)13-15(3)29(28-22)19-10-6-7-11-20(19)30(33)34/h4-11,13-14,18H,12H2,1-3H3,(H,25,26)(H,27,32)
InChIKeyVRMJJALJQPUDIL-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.84
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 112798364) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID112798364
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N6O4/c1-14(2)12-18(23-25-16-8-4-5-9-17(16)26-23)27-24(32)22-21(31)13-15(3)29(28-22)19-10-6-7-11-20(19)30(33)34/h4-11,13-14,18H,12H2,1-3H3,(H,25,26)(H,27,32)
InChIKeyVRMJJALJQPUDIL-UHFFFAOYSA-N
XLogP3.84
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-(1-aminohexan-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 119665456
N-(1H-indol-5-yl)-6-methyl-N-(4-methylpentan-2-yl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60617918
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55389502
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyridazine-3-carboxamide
CID 27447504
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)pyridazine-3-carboxamide
CID 27770339
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyridazine-3-carboxamide
CID 25493933
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 112798364) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NC(CC(C)C)c2nc3ccccc3[nH]2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is VRMJJALJQPUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-14(2)12-18(23-25-16-8-4-5-9-17(16)26-23)27-24(32)22-21(31)13-15(3)29(28-22)19-10-6-7-11-20(19)30(33)34/h4-11,13-14,18H,12H2,1-3H3,(H,25,26)(H,27,32).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 112798364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).