2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine

C21H18F2N4O3S — CID 141265201

IUPAC2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine
SMILESCS(=O)(=O)c1cccc(-n2nccc2C2=CC=CN(c3cccc(OC(F)F)c3)N2)c1
InChIInChI=1S/C21H18F2N4O3S/c1-31(28,29)18-8-3-6-16(14-18)27-20(10-11-24-27)19-9-4-12-26(25-19)15-5-2-7-17(13-15)30-21(22)23/h2-14,21,25H,1H3
InChIKeyNYTWJFXEWWSKGC-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine

2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine (PubChem CID 141265201) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine
PubChem CID141265201
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine
SMILESCS(=O)(=O)c1cccc(-n2nccc2C2=CC=CN(c3cccc(OC(F)F)c3)N2)c1
InChIInChI=1S/C21H18F2N4O3S/c1-31(28,29)18-8-3-6-16(14-18)27-20(10-11-24-27)19-9-4-12-26(25-19)15-5-2-7-17(13-15)30-21(22)23/h2-14,21,25H,1H3
InChIKeyNYTWJFXEWWSKGC-UHFFFAOYSA-N
XLogP3.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine (CID 141265201) is 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine is CS(=O)(=O)c1cccc(-n2nccc2C2=CC=CN(c3cccc(OC(F)F)c3)N2)c1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine?
The InChIKey is NYTWJFXEWWSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-31(28,29)18-8-3-6-16(14-18)27-20(10-11-24-27)19-9-4-12-26(25-19)15-5-2-7-17(13-15)30-21(22)23/h2-14,21,25H,1H3.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine?
2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine has a molecular weight of 444.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-6-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1H-pyridazine is sourced from PubChem (CID 141265201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).