4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one

C14H14Cl2FN3O2 — CID 31919973

IUPAC4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one
SMILESCOc1ccc(CN(C)Cn2ncc(Cl)c(Cl)c2=O)cc1F
InChIInChI=1S/C14H14Cl2FN3O2/c1-19(7-9-3-4-12(22-2)11(17)5-9)8-20-14(21)13(16)10(15)6-18-20/h3-6H,7-8H2,1-2H3
InChIKeyUYPDERUVLFKDEF-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.79
Rot. Bonds5

About 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one

4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one (PubChem CID 31919973) has the molecular formula C14H14Cl2FN3O2 and a molecular weight of 346.19 g/mol. Its IUPAC name is 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one
PubChem CID31919973
Molecular FormulaC14H14Cl2FN3O2
Molecular Weight346.19 g/mol
Exact Mass345.04
IUPAC Name4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one
SMILESCOc1ccc(CN(C)Cn2ncc(Cl)c(Cl)c2=O)cc1F
InChIInChI=1S/C14H14Cl2FN3O2/c1-19(7-9-3-4-12(22-2)11(17)5-9)8-20-14(21)13(16)10(15)6-18-20/h3-6H,7-8H2,1-2H3
InChIKeyUYPDERUVLFKDEF-UHFFFAOYSA-N
XLogP2.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-5-[(4-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 45806305
4,5-dichloro-2-(3-methoxybenzyl)pyridazin-3(2H)-one
CID 8862387
4,5-Dichloro-2-[(3-fluoro-4-methoxyphenyl)methyl]pyridazin-3-one
CID 2512232
5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
CID 18095631
5-Chloro-2-(4-methoxybenzyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146218884
5-Methoxy-2-(4-methoxybenzyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 146219147
4-(Difluoromethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 153966033
2-[(4-Methoxyphenyl)methyl]-5-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 164871280
2-[(4-Methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 164884535
2-[(4-Methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)pyridazin-3-one
CID 167173466
6-Chloro-2-(4-methoxybenzyl)-4-(trifluoromethyl)pyridazin-3(2H)-one
CID 167228862
4-Bromo-5-fluoro-2-(4-methoxybenzyl)pyridazin-3(2H)-one
CID 167503355

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one (CID 31919973) is 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one is COc1ccc(CN(C)Cn2ncc(Cl)c(Cl)c2=O)cc1F.
What is the InChIKey of 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one?
The InChIKey is UYPDERUVLFKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O2/c1-19(7-9-3-4-12(22-2)11(17)5-9)8-20-14(21)13(16)10(15)6-18-20/h3-6H,7-8H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one?
4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one has a molecular weight of 346.19 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]pyridazin-3-one is sourced from PubChem (CID 31919973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).