methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate

C15H14ClFN2O3 — CID 163361002

IUPACmethyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(F)cccc2C(C)C)c(=O)cc1Cl
InChIInChI=1S/C15H14ClFN2O3/c1-8(2)9-5-4-6-11(17)14(9)19-12(20)7-10(16)13(18-19)15(21)22-3/h4-8H,1-3H3
InChIKeySXBCNDJLWLOSHR-UHFFFAOYSA-N
MW324.74 g/mol
LogP2.93
Rot. Bonds3

About methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate

methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 163361002) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID163361002
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Namemethyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(F)cccc2C(C)C)c(=O)cc1Cl
InChIInChI=1S/C15H14ClFN2O3/c1-8(2)9-5-4-6-11(17)14(9)19-12(20)7-10(16)13(18-19)15(21)22-3/h4-8H,1-3H3
InChIKeySXBCNDJLWLOSHR-UHFFFAOYSA-N
XLogP2.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate (CID 163361002) is methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2c(F)cccc2C(C)C)c(=O)cc1Cl.
What is the InChIKey of methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is SXBCNDJLWLOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c1-8(2)9-5-4-6-11(17)14(9)19-12(20)7-10(16)13(18-19)15(21)22-3/h4-8H,1-3H3.
What are the key properties of methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate?
methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 324.74 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2-fluoro-6-propan-2-ylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 163361002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).