5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H18BrFN4O — CID 138472335

IUPAC5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H18BrFN4O/c1-11-8-13(18)3-2-12(11)10-21-4-6-22(7-5-21)14-9-19-20-16(23)15(14)17/h2-3,8-9H,4-7,10H2,1H3,(H,20,23)
InChIKeyFNTSFYCCYLXLJQ-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.30
Rot. Bonds3

About 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472335) has the molecular formula C16H18BrFN4O and a molecular weight of 381.25 g/mol. Its IUPAC name is 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472335
Molecular FormulaC16H18BrFN4O
Molecular Weight381.25 g/mol
Exact Mass380.06
IUPAC Name5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIInChI=1S/C16H18BrFN4O/c1-11-8-13(18)3-2-12(11)10-21-4-6-22(7-5-21)14-9-19-20-16(23)15(14)17/h2-3,8-9H,4-7,10H2,1H3,(H,20,23)
InChIKeyFNTSFYCCYLXLJQ-UHFFFAOYSA-N
XLogP2.30
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138472335) is 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is FNTSFYCCYLXLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O/c1-11-8-13(18)3-2-12(11)10-21-4-6-22(7-5-21)14-9-19-20-16(23)15(14)17/h2-3,8-9H,4-7,10H2,1H3,(H,20,23).
What are the key properties of 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 381.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).