4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one

C21H20ClF2N3O2 — CID 52679217

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one
SMILESCCCOCc1ccccc1CNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C21H20ClF2N3O2/c1-2-9-29-13-15-6-4-3-5-14(15)11-25-18-12-26-27(21(28)20(18)22)19-8-7-16(23)10-17(19)24/h3-8,10,12,25H,2,9,11,13H2,1H3
InChIKeyNXDRJQJYMZARLT-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.70
Rot. Bonds8

About 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one (PubChem CID 52679217) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one
PubChem CID52679217
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one
SMILESCCCOCc1ccccc1CNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C21H20ClF2N3O2/c1-2-9-29-13-15-6-4-3-5-14(15)11-25-18-12-26-27(21(28)20(18)22)19-8-7-16(23)10-17(19)24/h3-8,10,12,25H,2,9,11,13H2,1H3
InChIKeyNXDRJQJYMZARLT-UHFFFAOYSA-N
XLogP4.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-((4-((2-fluoroethoxy)methyl)benzyl)oxy)-2-phenylpyridazin-3(2H)-one
CID 73293080
4-[[2-(Aminomethyl)-4-fluorophenyl]methoxy]-3-chloro-1-(2,6-difluorophenyl)-6-methylpyridin-2-one
CID 21035336
1-[[2-[[3-Chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-propan-2-ylurea
CID 22049924
1-Tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea
CID 22049941
N-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxopyridin-4-yl]oxymethyl]-5-fluorophenyl]methyl]-2,2,2-trifluoroacetamide
CID 22050141
3-[[2-[[3-Chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-1,1-dimethylurea
CID 22050259
1-[[2-[[3-Chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-methylurea
CID 22050715
1-[[2-[[3-Chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]-3-ethylurea
CID 22051058
methyl N-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]carbamate
CID 69591579
4-Chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-phenylpyridazin-1-ium-3-one
CID 154603927
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2S,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963012
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[4-[(2R,5S)-5-propan-2-yloxolan-2-yl]phenyl]pyridazin-3-one
CID 168963074

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one (CID 52679217) is 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one is CCCOCc1ccccc1CNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one?
The InChIKey is NXDRJQJYMZARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-2-9-29-13-15-6-4-3-5-14(15)11-25-18-12-26-27(21(28)20(18)22)19-8-7-16(23)10-17(19)24/h3-8,10,12,25H,2,9,11,13H2,1H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one has a molecular weight of 419.86 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[[2-(propoxymethyl)phenyl]methylamino]pyridazin-3-one is sourced from PubChem (CID 52679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).