(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

C17H18N4O4 — CID 90638679

IUPAC(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)C2)nn1
InChIInChI=1S/C17H18N4O4/c1-11-6-7-16(19-18-11)25-13-8-9-20(10-13)17(22)14-4-3-5-15(12(14)2)21(23)24/h3-7,13H,8-10H2,1-2H3
InChIKeyVVVFHIXPFJUSLR-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.30
Rot. Bonds4

About (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone

(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 90638679) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
PubChem CID90638679
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)C2)nn1
InChIInChI=1S/C17H18N4O4/c1-11-6-7-16(19-18-11)25-13-8-9-20(10-13)17(22)14-4-3-5-15(12(14)2)21(23)24/h3-7,13H,8-10H2,1-2H3
InChIKeyVVVFHIXPFJUSLR-UHFFFAOYSA-N
XLogP2.30
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(2-methylphenyl)-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 90559517
1H-indol-3-yl-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626807
(3-fluorophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638662
(3,5-dimethylphenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90638646
(2-chlorophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639091
(3,5-dimethoxyphenyl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100626116
(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639097
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
3-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidine-1-carbonyl]-1H-pyridin-2-one
CID 100641225
(5-methyl-1,2-oxazol-3-yl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 100627189

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone (CID 90638679) is (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is Cc1ccc(OC2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)C2)nn1.
What is the InChIKey of (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is VVVFHIXPFJUSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11-6-7-16(19-18-11)25-13-8-9-20(10-13)17(22)14-4-3-5-15(12(14)2)21(23)24/h3-7,13H,8-10H2,1-2H3.
What are the key properties of (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone?
(2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 342.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).