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

C18H14ClF2N3O3S — CID 60502921

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1
InChIInChI=1S/C18H14ClF2N3O3S/c1-28(26,27)13-5-2-11(3-6-13)9-22-15-10-23-24(18(25)17(15)19)16-7-4-12(20)8-14(16)21/h2-8,10,22H,9H2,1H3
InChIKeyVMDNSEGUSPZRDX-UHFFFAOYSA-N
MW425.84 g/mol
LogP3.18
Rot. Bonds5

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

4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one (PubChem CID 60502921) has the molecular formula C18H14ClF2N3O3S and a molecular weight of 425.84 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
PubChem CID60502921
Molecular FormulaC18H14ClF2N3O3S
Molecular Weight425.84 g/mol
Exact Mass425.04
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1
InChIInChI=1S/C18H14ClF2N3O3S/c1-28(26,27)13-5-2-11(3-6-13)9-22-15-10-23-24(18(25)17(15)19)16-7-4-12(20)8-14(16)21/h2-8,10,22H,9H2,1H3
InChIKeyVMDNSEGUSPZRDX-UHFFFAOYSA-N
XLogP3.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[(4-methylsulfonylphenyl)methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 60503092
4-chloro-5-[[3-(2,2-difluoroethoxy)phenyl]methylamino]-2-(2,4-difluorophenyl)pyridazin-3-one
CID 133275549
4-chloro-2-(2,4-difluorophenyl)-5-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]pyridazin-3-one
CID 133375445
4-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
CID 122059167
4-chloro-2-(2,4-difluorophenyl)-5-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]pyridazin-3-one
CID 133323503
(2S)-2-[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]-4-methylpentanoic acid
CID 122050240
4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 55827216
4-chloro-5-[(2-cyclopentyloxy-3-pyridinyl)methylamino]-2-(2,4-difluorophenyl)pyridazin-3-one
CID 60502435
4-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]-2-phenylpyridazin-3-one
CID 18291225
4-chloro-2-(2,4-difluorophenyl)-5-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]pyridazin-3-one
CID 97016984
4-chloro-2-(2,4-difluorophenyl)-5-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 94414792
4-chloro-2-(2,4-difluorophenyl)-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]pyridazin-3-one
CID 133439464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one (CID 60502921) is 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one is CS(=O)(=O)c1ccc(CNc2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one?
The InChIKey is VMDNSEGUSPZRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O3S/c1-28(26,27)13-5-2-11(3-6-13)9-22-15-10-23-24(18(25)17(15)19)16-7-4-12(20)8-14(16)21/h2-8,10,22H,9H2,1H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one has a molecular weight of 425.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-[(4-methylsulfonylphenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 60502921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).