English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

JOO

Summary

Name:	3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
Formula:	C20 H14 F2 N4 O3 S
Formal charge:	0
Formula weight:	428.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-[2,5-bis(fluoranyl)phenyl]pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
InChI	InChI	1.03	InChI=1S/C20H14F2N4O3S/c1-30(28,29)15-4-2-3-14(12-15)25-10-8-19(27)20(24-25)17-7-9-23-26(17)18-11-13(21)5-6-16(18)22/h2-12H,1H3
InChIKey	InChI	1.03	IGNVDUCPAMHXJG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
SMILES	CACTVS	3.385	C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon