6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

C25H27N5O4 — CID 51952202

IUPAC6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(CN3CCCC[C@@H]3C)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N5O4/c1-17-7-5-6-14-28(17)16-19-10-12-20(13-11-19)26-25(32)24-23(31)15-18(2)29(27-24)21-8-3-4-9-22(21)30(33)34/h3-4,8-13,15,17H,5-7,14,16H2,1-2H3,(H,26,32)/t17-/m0/s1
InChIKeyFZVBZADPDLZBEA-KRWDZBQOSA-N
MW461.52 g/mol
LogP4.08
Rot. Bonds6

About 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide

6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (PubChem CID 51952202) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
PubChem CID51952202
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)Nc2ccc(CN3CCCC[C@@H]3C)cc2)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N5O4/c1-17-7-5-6-14-28(17)16-19-10-12-20(13-11-19)26-25(32)24-23(31)15-18(2)29(27-24)21-8-3-4-9-22(21)30(33)34/h3-4,8-13,15,17H,5-7,14,16H2,1-2H3,(H,26,32)/t17-/m0/s1
InChIKeyFZVBZADPDLZBEA-KRWDZBQOSA-N
XLogP4.08
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.08
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-[4-(pyrazol-1-ylmethyl)phenyl]pyridazine-3-carboxamide
CID 55812359
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51613671
N-(4-ethoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 7678289
N-[4-(dimethylcarbamoyl)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 34546766
N-[(4-cyclohexyloxyphenyl)methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60614821
6-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55609823
N-[6-(3-carbamoylpiperidin-1-yl)-3-pyridinyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55700846
6-methyl-1-(2-nitrophenyl)-4-oxo-N-propylpyridazine-3-carboxamide
CID 27256280
N-[4-(2-methoxyphenoxy)phenyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 27054324
6-methyl-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55776609
N-(4-aminocyclohexyl)-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 119475112
N-cyclohexyl-N-ethyl-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 30399981

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide (CID 51952202) is 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2ccc(CN3CCCC[C@@H]3C)cc2)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
The InChIKey is FZVBZADPDLZBEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-17-7-5-6-14-28(17)16-19-10-12-20(13-11-19)26-25(32)24-23(31)15-18(2)29(27-24)21-8-3-4-9-22(21)30(33)34/h3-4,8-13,15,17H,5-7,14,16H2,1-2H3,(H,26,32)/t17-/m0/s1.
What are the key properties of 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide?
6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 51952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).