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

C20H13F3N4O2 — CID 46219578

IUPAC3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H
InChIKeyNAIXHNHQENAMNS-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.98
Rot. Bonds4

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

3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 46219578) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID46219578
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H
InChIKeyNAIXHNHQENAMNS-UHFFFAOYSA-N
XLogP3.98
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 46219578) is 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1.
What is the InChIKey of 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is NAIXHNHQENAMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H.
What are the key properties of 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 398.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 46219578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).