5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one

C13H12ClF2N3O3 — CID 26436703

IUPAC5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one
SMILESCOc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC(F)F
InChIInChI=1S/C13H12ClF2N3O3/c1-21-10-4-7(2-3-9(10)22-13(15)16)5-17-8-6-18-19-12(20)11(8)14/h2-4,6,13H,5H2,1H3,(H2,17,19,20)
InChIKeyQNCVKLMIDAXECI-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.65
Rot. Bonds6

About 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one (PubChem CID 26436703) has the molecular formula C13H12ClF2N3O3 and a molecular weight of 331.71 g/mol. Its IUPAC name is 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one
PubChem CID26436703
Molecular FormulaC13H12ClF2N3O3
Molecular Weight331.71 g/mol
Exact Mass331.05
IUPAC Name5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one
SMILESCOc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC(F)F
InChIInChI=1S/C13H12ClF2N3O3/c1-21-10-4-7(2-3-9(10)22-13(15)16)5-17-8-6-18-19-12(20)11(8)14/h2-4,6,13H,5H2,1H3,(H2,17,19,20)
InChIKeyQNCVKLMIDAXECI-UHFFFAOYSA-N
XLogP2.65
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one with MolForge

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Related Compounds

US10239861, Example 44
CID 121476450
NZ 107
CID 129496
3(2H)-Pyridazinone, 4-bromo-5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-
CID 3065185
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-ethoxy-
CID 3088338
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-(1-methylethoxy)-
CID 3088339
4-Chloro-5-[(3-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 45868564
4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
3(2H)-Pyridazinone, 4-chloro-5-(((4-methoxy-3-propoxyphenyl)methyl)amino)-2-methyl-
CID 3065184
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2460538
4-Chloro-5-[(4-methoxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 45806305
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
5-chloro-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-1H-pyridazin-6-one
CID 51099695

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one (CID 26436703) is 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one is COc1cc(CNc2cn[nH]c(=O)c2Cl)ccc1OC(F)F.
What is the InChIKey of 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
The InChIKey is QNCVKLMIDAXECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O3/c1-21-10-4-7(2-3-9(10)22-13(15)16)5-17-8-6-18-19-12(20)11(8)14/h2-4,6,13H,5H2,1H3,(H2,17,19,20).
What are the key properties of 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one has a molecular weight of 331.71 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 26436703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).