4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one

C14H11ClFN3O4S — CID 11824849

IUPAC4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(S(C)(=O)=O)c(N)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O4S/c1-3-4-23-11-6-10(9(16)5-8(11)15)19-14(20)13(17)12(7-18-19)24(2,21)22/h1,5-7H,4,17H2,2H3
InChIKeyMCSURBFQXNXTMC-UHFFFAOYSA-N
MW371.78 g/mol
LogP1.02
Rot. Bonds4

About 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one

4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one (PubChem CID 11824849) has the molecular formula C14H11ClFN3O4S and a molecular weight of 371.78 g/mol. Its IUPAC name is 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
PubChem CID11824849
Molecular FormulaC14H11ClFN3O4S
Molecular Weight371.78 g/mol
Exact Mass371.01
IUPAC Name4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(S(C)(=O)=O)c(N)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O4S/c1-3-4-23-11-6-10(9(16)5-8(11)15)19-14(20)13(17)12(7-18-19)24(2,21)22/h1,5-7H,4,17H2,2H3
InChIKeyMCSURBFQXNXTMC-UHFFFAOYSA-N
XLogP1.02
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one 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 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The IUPAC name of 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one (CID 11824849) is 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one.
What is the SMILES notation for 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The canonical SMILES for 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one is C#CCOc1cc(-n2ncc(S(C)(=O)=O)c(N)c2=O)c(F)cc1Cl.
What is the InChIKey of 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The InChIKey is MCSURBFQXNXTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O4S/c1-3-4-23-11-6-10(9(16)5-8(11)15)19-14(20)13(17)12(7-18-19)24(2,21)22/h1,5-7H,4,17H2,2H3.
What are the key properties of 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one has a molecular weight of 371.78 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one is sourced from PubChem (CID 11824849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).