(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone

C18H21N5O5 — CID 121060494

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C)nn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N5O5/c1-12-4-5-17(20-19-12)21-6-8-22(9-7-21)18(24)13-10-15(27-2)16(28-3)11-14(13)23(25)26/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKIOUEIJIAUFVDQ-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.67
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 121060494) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID121060494
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccc(C)nn3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N5O5/c1-12-4-5-17(20-19-12)21-6-8-22(9-7-21)18(24)13-10-15(27-2)16(28-3)11-14(13)23(25)26/h4-5,10-11H,6-9H2,1-3H3
InChIKeyKIOUEIJIAUFVDQ-UHFFFAOYSA-N
XLogP1.67
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 121034121
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122341284
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone (CID 121060494) is (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccc(C)nn3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is KIOUEIJIAUFVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-12-4-5-17(20-19-12)21-6-8-22(9-7-21)18(24)13-10-15(27-2)16(28-3)11-14(13)23(25)26/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 387.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 121060494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).