3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

C20H12F4N4O2 — CID 46220043

IUPAC3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C20H12F4N4O2/c21-13-4-6-14(7-5-13)28-17(8-10-25-28)19-18(29)9-11-27(26-19)15-2-1-3-16(12-15)30-20(22,23)24/h1-12H
InChIKeyOWTSCUHWNGXHQZ-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.12
Rot. Bonds4

About 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one

3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 46220043) has the molecular formula C20H12F4N4O2 and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID46220043
Molecular FormulaC20H12F4N4O2
Molecular Weight416.33 g/mol
Exact Mass416.09
IUPAC Name3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc(F)cc1
InChIInChI=1S/C20H12F4N4O2/c21-13-4-6-14(7-5-13)28-17(8-10-25-28)19-18(29)9-11-27(26-19)15-2-1-3-16(12-15)30-20(22,23)24/h1-12H
InChIKeyOWTSCUHWNGXHQZ-UHFFFAOYSA-N
XLogP4.12
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 46220043) is 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is OWTSCUHWNGXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O2/c21-13-4-6-14(7-5-13)28-17(8-10-25-28)19-18(29)9-11-27(26-19)15-2-1-3-16(12-15)30-20(22,23)24/h1-12H.
What are the key properties of 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 416.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 46220043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).