methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate

C19H20N4O4 — CID 67850745

IUPACmethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1ccnnc1
InChIInChI=1S/C19H20N4O4/c1-12-9-16(13-5-4-6-15(10-13)23(25)26)17(18(24)27-3)19(2,22-12)14-7-8-20-21-11-14/h4-11,16-17,22H,1-3H3
InChIKeyKKNCWIJSFKFVII-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.68
Rot. Bonds4

About methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 67850745) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID67850745
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1ccnnc1
InChIInChI=1S/C19H20N4O4/c1-12-9-16(13-5-4-6-15(10-13)23(25)26)17(18(24)27-3)19(2,22-12)14-7-8-20-21-11-14/h4-11,16-17,22H,1-3H3
InChIKeyKKNCWIJSFKFVII-UHFFFAOYSA-N
XLogP2.68
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.68
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

2-cyanoethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107323
2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107535
3-phenylprop-2-enyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67850930
methyl 4-(1,3-benzoxazol-7-yl)-2,6-dimethyl-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 67851073
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 134876100
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
CID 88690075
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 69492439
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 67850745) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(c2cccc([N+](=O)[O-])c2)C=C(C)NC1(C)c1ccnnc1.
What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is KKNCWIJSFKFVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12-9-16(13-5-4-6-15(10-13)23(25)26)17(18(24)27-3)19(2,22-12)14-7-8-20-21-11-14/h4-11,16-17,22H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridazin-4-yl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67850745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).