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

C14H9Cl2FN2O4S — CID 11132929

IUPAC4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(S(C)(=O)=O)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9Cl2FN2O4S/c1-3-4-23-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(7-18-19)24(2,21)22/h1,5-7H,4H2,2H3
InChIKeyRMPRJYKZZVYDRP-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.09
Rot. Bonds4

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

4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one (PubChem CID 11132929) has the molecular formula C14H9Cl2FN2O4S and a molecular weight of 391.21 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
PubChem CID11132929
Molecular FormulaC14H9Cl2FN2O4S
Molecular Weight391.21 g/mol
Exact Mass389.96
IUPAC Name4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(S(C)(=O)=O)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9Cl2FN2O4S/c1-3-4-23-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(7-18-19)24(2,21)22/h1,5-7H,4H2,2H3
InChIKeyRMPRJYKZZVYDRP-UHFFFAOYSA-N
XLogP2.09
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluoro-4-chloro-5-isopropoxyphenyl)-4-methyl-5-trifluoromethylpyridazin-3-one
CID 11089828
4-Amino-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one
CID 11824849
2-[2-Fluoro-4-chloro-5-(2-propynyloxy)phenyl]-4-methyl-5-trifluoromethylpyridazin-3-one
CID 15510111
2-(5-But-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 15510112
2-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(trifluoromethyl)pyridazin-3-one
CID 18330788
2-(4-Chloro-5-ethoxy-2-fluorophenyl)-4-ethyl-5-(trifluoromethyl)pyridazin-3-one
CID 18345655
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-ethyl-1,3,4-thiadiazol-2-one
CID 18946021
2-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-4,5-dimethylpyridazin-3-one
CID 20715310
2-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5-dimethylpyridazin-3-one
CID 20715312
4,5-Dichloro-2-(4-chloro-2-fluoro-5-methoxyphenyl)pyridazin-3-one
CID 22000048
4-Chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
CID 22000051
4,5-Dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one
CID 22000052

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one (CID 11132929) is 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one is C#CCOc1cc(-n2ncc(S(C)(=O)=O)c(Cl)c2=O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
The InChIKey is RMPRJYKZZVYDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O4S/c1-3-4-23-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(7-18-19)24(2,21)22/h1,5-7H,4H2,2H3.
What are the key properties of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one?
4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one has a molecular weight of 391.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfonylpyridazin-3-one is sourced from PubChem (CID 11132929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).