3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one

C20H13Cl2F3N4O3S — CID 59370036

IUPAC3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(S(O)(O)C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H13Cl2F3N4O3S/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/h1-11,31-32H
InChIKeyGGGJRWAGLXXBJD-UHFFFAOYSA-N
MW517.32 g/mol
LogP6.02
Rot. Bonds4

About 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one

3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one (PubChem CID 59370036) has the molecular formula C20H13Cl2F3N4O3S and a molecular weight of 517.32 g/mol. Its IUPAC name is 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one
PubChem CID59370036
Molecular FormulaC20H13Cl2F3N4O3S
Molecular Weight517.32 g/mol
Exact Mass516.00
IUPAC Name3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(S(O)(O)C(F)(F)F)c2)nc1-c1ccnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H13Cl2F3N4O3S/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/h1-11,31-32H
InChIKeyGGGJRWAGLXXBJD-UHFFFAOYSA-N
XLogP6.02
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.32
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 67430426
N-[3-[5-[1-[3-(dimethylsulfamoyl)phenyl]-4-oxopyridazin-3-yl]pyrazol-1-yl]phenyl]acetamide
CID 59370156
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-[2-(3-methylsulfonylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
CID 59369984
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
1-[4-(trifluoromethoxy)phenyl]-3-[2-[3-(trifluoromethylsulfonyl)phenyl]pyrazol-3-yl]pyridazin-4-one
CID 59369968
3-[2-(2-fluorophenyl)pyrazol-3-yl]-1-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-4-one
CID 59453403
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591
N-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]phenyl]propanamide
CID 71111854
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-(3-hydroxyphenyl)pyridazin-4-one
CID 59370102
1-(3-bromophenyl)-3-(2-naphthalen-1-ylpyrazol-3-yl)pyridazin-4-one
CID 59370097
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one (CID 59370036) is 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]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-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one?
The InChIKey is GGGJRWAGLXXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O3S/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/h1-11,31-32H.
What are the key properties of 3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one?
3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one has a molecular weight of 517.32 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 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-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one is sourced from PubChem (CID 59370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).