3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C12H11ClF2N2O2 — CID 137377944

IUPAC3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1c(F)cc(C2=NNC(=O)CC2C)c(F)c1Cl
InChIInChI=1S/C12H11ClF2N2O2/c1-5-3-8(18)16-17-11(5)6-4-7(14)12(19-2)9(13)10(6)15/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyUGKDUNDWJQMWEP-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.49
Rot. Bonds2

About 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 137377944) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID137377944
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Name3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1c(F)cc(C2=NNC(=O)CC2C)c(F)c1Cl
InChIInChI=1S/C12H11ClF2N2O2/c1-5-3-8(18)16-17-11(5)6-4-7(14)12(19-2)9(13)10(6)15/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyUGKDUNDWJQMWEP-UHFFFAOYSA-N
XLogP2.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 137377944) is 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1c(F)cc(C2=NNC(=O)CC2C)c(F)c1Cl.
What is the InChIKey of 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UGKDUNDWJQMWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c1-5-3-8(18)16-17-11(5)6-4-7(14)12(19-2)9(13)10(6)15/h4-5H,3H2,1-2H3,(H,16,18).
What are the key properties of 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 288.68 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,5-difluoro-4-methoxyphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 137377944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).