4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one

C14H14BrF2N3O — CID 114438013

IUPAC4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cc(F)ccc2F)c(Br)c1=O
InChIInChI=1S/C14H14BrF2N3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-6-10(16)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyBTHJSLXAHYKIDS-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one

4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one (PubChem CID 114438013) has the molecular formula C14H14BrF2N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
PubChem CID114438013
Molecular FormulaC14H14BrF2N3O
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2cc(F)ccc2F)c(Br)c1=O
InChIInChI=1S/C14H14BrF2N3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-6-10(16)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyBTHJSLXAHYKIDS-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one
CID 114435119
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
N-[(2,5-difluorophenyl)methyl]-1-ethyl-5-methylpyrazol-4-amine
CID 122168522
4-chloro-5-[(2,5-difluorophenyl)methylamino]-2-methylpyridazin-3-one
CID 115613225
4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114440240
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-2-propyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435100
4-bromo-5-[(2-fluorophenyl)methylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114432502
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one (CID 114438013) is 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCc2cc(F)ccc2F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one?
The InChIKey is BTHJSLXAHYKIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-6-10(16)3-4-11(9)17/h3-4,6,8,18H,2,5,7H2,1H3.
What are the key properties of 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one?
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one has a molecular weight of 358.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 114438013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).