6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride

C19H24ClN5O4 — CID 119543312

IUPAC6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1.Cl
InChIInChI=1S/C19H23N5O4.ClH/c1-13-11-17(25)18(19(26)22-9-7-14(8-10-22)12-20-2)21-23(13)15-5-3-4-6-16(15)24(27)28;/h3-6,11,14,20H,7-10,12H2,1-2H3;1H
InChIKeyVJELTVCXYWUJPG-UHFFFAOYSA-N
MW421.89 g/mol
LogP1.94
Rot. Bonds5

About 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride

6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride (PubChem CID 119543312) has the molecular formula C19H24ClN5O4 and a molecular weight of 421.89 g/mol. Its IUPAC name is 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride.

Molecular Properties

Compound Name6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
PubChem CID119543312
Molecular FormulaC19H24ClN5O4
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC Name6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
SMILESCNCC1CCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1.Cl
InChIInChI=1S/C19H23N5O4.ClH/c1-13-11-17(25)18(19(26)22-9-7-14(8-10-22)12-20-2)21-23(13)15-5-3-4-6-16(15)24(27)28;/h3-6,11,14,20H,7-10,12H2,1-2H3;1H
InChIKeyVJELTVCXYWUJPG-UHFFFAOYSA-N
XLogP1.94
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 51.94
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

methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 51132446
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51239867
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 119434975
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 55370896
6-methyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55776609
N-[(4-cyclohexyloxyphenyl)methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60614821

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride?
The IUPAC name of 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride (CID 119543312) is 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride.
What is the SMILES notation for 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride?
The canonical SMILES for 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride is CNCC1CCN(C(=O)c2nn(-c3ccccc3[N+](=O)[O-])c(C)cc2=O)CC1.Cl.
What is the InChIKey of 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride?
The InChIKey is VJELTVCXYWUJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4.ClH/c1-13-11-17(25)18(19(26)22-9-7-14(8-10-22)12-20-2)21-23(13)15-5-3-4-6-16(15)24(27)28;/h3-6,11,14,20H,7-10,12H2,1-2H3;1H.
What are the key properties of 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride?
6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride is sourced from PubChem (CID 119543312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).