[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid

C14H14BCl2FN2O4 — CID 153482951

IUPAC[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(B(O)O)c(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C14H14BCl2FN2O4/c1-6(2)7-4-10(19-20(3)14(7)21)24-13-9(16)5-8(15(22)23)12(18)11(13)17/h4-6,22-23H,1-3H3
InChIKeyJGLINZSUKOBEJI-UHFFFAOYSA-N
MW374.99 g/mol
LogP1.82
Rot. Bonds4

About [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid

[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid (PubChem CID 153482951) has the molecular formula C14H14BCl2FN2O4 and a molecular weight of 374.99 g/mol. Its IUPAC name is [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
PubChem CID153482951
Molecular FormulaC14H14BCl2FN2O4
Molecular Weight374.99 g/mol
Exact Mass374.04
IUPAC Name[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(B(O)O)c(F)c2Cl)nn(C)c1=O
InChIInChI=1S/C14H14BCl2FN2O4/c1-6(2)7-4-10(19-20(3)14(7)21)24-13-9(16)5-8(15(22)23)12(18)11(13)17/h4-6,22-23H,1-3H3
InChIKeyJGLINZSUKOBEJI-UHFFFAOYSA-N
XLogP1.82
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.99
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The IUPAC name of [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid (CID 153482951) is [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid.
What is the SMILES notation for [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The canonical SMILES for [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid is CC(C)c1cc(Oc2c(Cl)cc(B(O)O)c(F)c2Cl)nn(C)c1=O.
What is the InChIKey of [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The InChIKey is JGLINZSUKOBEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BCl2FN2O4/c1-6(2)7-4-10(19-20(3)14(7)21)24-13-9(16)5-8(15(22)23)12(18)11(13)17/h4-6,22-23H,1-3H3.
What are the key properties of [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
[3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid has a molecular weight of 374.99 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-2-fluoro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid is sourced from PubChem (CID 153482951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).