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

C19H23N5O4 — CID 119434975

IUPAC3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCC2C(C)N)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O4/c1-12-11-17(25)18(19(26)22-10-6-5-7-14(22)13(2)20)21-23(12)15-8-3-4-9-16(15)24(27)28/h3-4,8-9,11,13-14H,5-7,10,20H2,1-2H3
InChIKeyPKAVPLJRPLRYRL-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.79
Rot. Bonds4

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

3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one (PubChem CID 119434975) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
PubChem CID119434975
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCC2C(C)N)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N5O4/c1-12-11-17(25)18(19(26)22-10-6-5-7-14(22)13(2)20)21-23(12)15-8-3-4-9-16(15)24(27)28/h3-4,8-9,11,13-14H,5-7,10,20H2,1-2H3
InChIKeyPKAVPLJRPLRYRL-UHFFFAOYSA-N
XLogP1.79
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.79
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

N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981
methyl 4-[6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 51132446
6-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(2-nitrophenyl)pyridazin-4-one;hydrochloride
CID 119543312
3-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)-6-methyl-1-(2-nitrophenyl)pyridazin-4-one
CID 55370896
3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
6-methyl-1-(2-nitrophenyl)-3-(2-propan-2-yliminopyridine-1-carbonyl)pyridazin-4-one
CID 51328061
1-(2-fluorophenyl)-6-methyl-3-[(2S)-2-methylpiperidine-1-carbonyl]pyridazin-4-one
CID 51644039
6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51952202
6-methyl-N-[2-(methylamino)propyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide;hydrochloride
CID 120831378
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
6-methyl-1-(2-nitrophenyl)-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridazine-3-carboxamide
CID 7678371

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one?
The IUPAC name of 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one (CID 119434975) is 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one?
The canonical SMILES for 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCCCC2C(C)N)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one?
The InChIKey is PKAVPLJRPLRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-12-11-17(25)18(19(26)22-10-6-5-7-14(22)13(2)20)21-23(12)15-8-3-4-9-16(15)24(27)28/h3-4,8-9,11,13-14H,5-7,10,20H2,1-2H3.
What are the key properties of 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one?
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one has a molecular weight of 385.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)piperidine-1-carbonyl]-6-methyl-1-(2-nitrophenyl)pyridazin-4-one is sourced from PubChem (CID 119434975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).