3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one

C20H11Cl2F3N4O3S — CID 67430426

IUPAC3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(S(=O)(=O)C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H11Cl2F3N4O3S/c21-14-5-2-6-15(18(14)22)29-16(7-9-26-29)19-17(30)8-10-28(27-19)12-3-1-4-13(11-12)33(31,32)20(23,24)25/h1-11H
InChIKeyUZHFADPBHCKRSL-UHFFFAOYSA-N
MW515.30 g/mol
LogP4.69
Rot. Bonds4

About 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one

3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (PubChem CID 67430426) has the molecular formula C20H11Cl2F3N4O3S and a molecular weight of 515.30 g/mol. Its IUPAC name is 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
PubChem CID67430426
Molecular FormulaC20H11Cl2F3N4O3S
Molecular Weight515.30 g/mol
Exact Mass513.99
IUPAC Name3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(S(=O)(=O)C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H11Cl2F3N4O3S/c21-14-5-2-6-15(18(14)22)29-16(7-9-26-29)19-17(30)8-10-28(27-19)12-3-1-4-13(11-12)33(31,32)20(23,24)25/h1-11H
InChIKeyUZHFADPBHCKRSL-UHFFFAOYSA-N
XLogP4.69
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.30
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one (CID 67430426) is 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(S(=O)(=O)C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
The InChIKey is UZHFADPBHCKRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N4O3S/c21-14-5-2-6-15(18(14)22)29-16(7-9-26-29)19-17(30)8-10-28(27-19)12-3-1-4-13(11-12)33(31,32)20(23,24)25/h1-11H.
What are the key properties of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one?
3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one has a molecular weight of 515.30 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 67430426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).