N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C18H22N4O5 — CID 78855799

IUPACN-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O
InChIInChI=1S/C18H22N4O5/c1-3-4-9-20(10-11-23)18(25)17-16(24)12-13(2)21(19-17)14-7-5-6-8-15(14)22(26)27/h5-8,12,23H,3-4,9-11H2,1-2H3
InChIKeyWIVKRFPFLXMBFC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.68
Rot. Bonds8

About N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 78855799) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID78855799
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC NameN-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCCCCN(CCO)C(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O
InChIInChI=1S/C18H22N4O5/c1-3-4-9-20(10-11-23)18(25)17-16(24)12-13(2)21(19-17)14-7-5-6-8-15(14)22(26)27/h5-8,12,23H,3-4,9-11H2,1-2H3
InChIKeyWIVKRFPFLXMBFC-UHFFFAOYSA-N
XLogP1.68
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-6-methyl-4-oxo-N-propylpyridazine-3-carboxamide
CID 110887162
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
N-[(4-ethylphenyl)methyl]-N,6-dimethyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 46628189
N,6-dimethyl-N-(4-methylphenyl)-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60622001
N-(furan-2-ylmethyl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 55437844
N-(1-aminohexan-2-yl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 119665456
6-methyl-1-(2-nitrophenyl)-4-oxo-N-(3-pyrazol-1-ylpropyl)pyridazine-3-carboxamide
CID 55600147
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 8533427
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 56534566
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55592010

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 78855799) is N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is CCCCN(CCO)C(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O.
What is the InChIKey of N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is WIVKRFPFLXMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-3-4-9-20(10-11-23)18(25)17-16(24)12-13(2)21(19-17)14-7-5-6-8-15(14)22(26)27/h5-8,12,23H,3-4,9-11H2,1-2H3.
What are the key properties of N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 374.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-hydroxyethyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 78855799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).