2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid

C15H14BrFN2O3 — CID 14820254

IUPAC2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)nn(Cc2ccc(Br)cc2F)c(=O)c1C
InChIInChI=1S/C15H14BrFN2O3/c1-8-9(2)15(22)19(18-13(8)6-14(20)21)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyAELHTGPZSMCCHY-UHFFFAOYSA-N
MW369.19 g/mol
LogP2.44
Rot. Bonds4

About 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid

2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid (PubChem CID 14820254) has the molecular formula C15H14BrFN2O3 and a molecular weight of 369.19 g/mol. Its IUPAC name is 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
PubChem CID14820254
Molecular FormulaC15H14BrFN2O3
Molecular Weight369.19 g/mol
Exact Mass368.02
IUPAC Name2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)nn(Cc2ccc(Br)cc2F)c(=O)c1C
InChIInChI=1S/C15H14BrFN2O3/c1-8-9(2)15(22)19(18-13(8)6-14(20)21)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,20,21)
InChIKeyAELHTGPZSMCCHY-UHFFFAOYSA-N
XLogP2.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid (CID 14820254) is 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid is Cc1c(CC(=O)O)nn(Cc2ccc(Br)cc2F)c(=O)c1C.
What is the InChIKey of 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
The InChIKey is AELHTGPZSMCCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O3/c1-8-9(2)15(22)19(18-13(8)6-14(20)21)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid?
2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid has a molecular weight of 369.19 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-2-fluorophenyl)methyl]-4,5-dimethyl-6-oxopyridazin-3-yl]acetic acid is sourced from PubChem (CID 14820254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).