3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide

C14H13BrFN3O4 — CID 87563283

IUPAC3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide
SMILESCOC1C(=O)C(C(=O)N(C)OC)=NN=C1c1cccc(Br)c1F
InChIInChI=1S/C14H13BrFN3O4/c1-19(23-3)14(21)11-12(20)13(22-2)10(17-18-11)7-5-4-6-8(15)9(7)16/h4-6,13H,1-3H3
InChIKeyMKOCSDSDLGRPNK-UHFFFAOYSA-N
MW386.18 g/mol
LogP1.35
Rot. Bonds4

About 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide

3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide (PubChem CID 87563283) has the molecular formula C14H13BrFN3O4 and a molecular weight of 386.18 g/mol. Its IUPAC name is 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide
PubChem CID87563283
Molecular FormulaC14H13BrFN3O4
Molecular Weight386.18 g/mol
Exact Mass385.01
IUPAC Name3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide
SMILESCOC1C(=O)C(C(=O)N(C)OC)=NN=C1c1cccc(Br)c1F
InChIInChI=1S/C14H13BrFN3O4/c1-19(23-3)14(21)11-12(20)13(22-2)10(17-18-11)7-5-4-6-8(15)9(7)16/h4-6,13H,1-3H3
InChIKeyMKOCSDSDLGRPNK-UHFFFAOYSA-N
XLogP1.35
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide?
The IUPAC name of 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide (CID 87563283) is 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide.
What is the SMILES notation for 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide?
The canonical SMILES for 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide is COC1C(=O)C(C(=O)N(C)OC)=NN=C1c1cccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide?
The InChIKey is MKOCSDSDLGRPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O4/c1-19(23-3)14(21)11-12(20)13(22-2)10(17-18-11)7-5-4-6-8(15)9(7)16/h4-6,13H,1-3H3.
What are the key properties of 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide?
3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide has a molecular weight of 386.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-fluorophenyl)-N,4-dimethoxy-N-methyl-5-oxo-4H-pyridazine-6-carboxamide is sourced from PubChem (CID 87563283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).