(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C18H12ClFN2O3 — CID 18197893

IUPAC(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)Oc2cccc(F)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClFN2O3/c1-11-9-16(23)17(18(24)25-15-4-2-3-13(20)10-15)21-22(11)14-7-5-12(19)6-8-14/h2-10H,1H3
InChIKeyFQOZCAOTCNDLJA-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.55
Rot. Bonds3

About (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 18197893) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID18197893
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)Oc2cccc(F)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClFN2O3/c1-11-9-16(23)17(18(24)25-15-4-2-3-13(20)10-15)21-22(11)14-7-5-12(19)6-8-14/h2-10H,1H3
InChIKeyFQOZCAOTCNDLJA-UHFFFAOYSA-N
XLogP3.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 18197893) is (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)Oc2cccc(F)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is FQOZCAOTCNDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c1-11-9-16(23)17(18(24)25-15-4-2-3-13(20)10-15)21-22(11)14-7-5-12(19)6-8-14/h2-10H,1H3.
What are the key properties of (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
(3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 358.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18197893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).