3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C14H15BrF2N2O2 — CID 59336032

IUPAC3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCCCBr)c(F)c1F
InChIInChI=1S/C14H15BrF2N2O2/c1-8-7-11(20)18-19-14(8)9-3-4-10(13(17)12(9)16)21-6-2-5-15/h3-4,8H,2,5-7H2,1H3,(H,18,20)
InChIKeyBEIGPCOAANGKFX-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.99
Rot. Bonds5

About 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 59336032) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID59336032
Molecular FormulaC14H15BrF2N2O2
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(OCCCBr)c(F)c1F
InChIInChI=1S/C14H15BrF2N2O2/c1-8-7-11(20)18-19-14(8)9-3-4-10(13(17)12(9)16)21-6-2-5-15/h3-4,8H,2,5-7H2,1H3,(H,18,20)
InChIKeyBEIGPCOAANGKFX-UHFFFAOYSA-N
XLogP2.99
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 59336032) is 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(OCCCBr)c(F)c1F.
What is the InChIKey of 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BEIGPCOAANGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-8-7-11(20)18-19-14(8)9-3-4-10(13(17)12(9)16)21-6-2-5-15/h3-4,8H,2,5-7H2,1H3,(H,18,20).
What are the key properties of 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 361.19 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromopropoxy)-2,3-difluorophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 59336032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).