5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C20H12BrF3N4O — CID 58072174

IUPAC5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1c(Br)cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H12BrF3N4O/c21-16-12-27(15-8-4-5-13(11-15)20(22,23)24)26-18(19(16)29)17-9-10-25-28(17)14-6-2-1-3-7-14/h1-12H
InChIKeyWWQWULUFFIYNIW-UHFFFAOYSA-N
MW461.24 g/mol
LogP4.87
Rot. Bonds3

About 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 58072174) has the molecular formula C20H12BrF3N4O and a molecular weight of 461.24 g/mol. Its IUPAC name is 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID58072174
Molecular FormulaC20H12BrF3N4O
Molecular Weight461.24 g/mol
Exact Mass460.01
IUPAC Name5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1c(Br)cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H12BrF3N4O/c21-16-12-27(15-8-4-5-13(11-15)20(22,23)24)26-18(19(16)29)17-9-10-25-28(17)14-6-2-1-3-7-14/h1-12H
InChIKeyWWQWULUFFIYNIW-UHFFFAOYSA-N
XLogP4.87
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.24
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 58072174) is 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is O=c1c(Br)cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1.
What is the InChIKey of 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is WWQWULUFFIYNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N4O/c21-16-12-27(15-8-4-5-13(11-15)20(22,23)24)26-18(19(16)29)17-9-10-25-28(17)14-6-2-1-3-7-14/h1-12H.
What are the key properties of 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 461.24 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 58072174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).