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

C24H15F3N4O2 — CID 59369972

IUPAC3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cccc2ccccc12
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H
InChIKeyNIQZPERINOHQPA-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.14
Rot. Bonds4

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

3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (PubChem CID 59369972) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
PubChem CID59369972
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cccc2ccccc12
InChIInChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H
InChIKeyNIQZPERINOHQPA-UHFFFAOYSA-N
XLogP5.14
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one (CID 59369972) is 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1cccc2ccccc12.
What is the InChIKey of 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
The InChIKey is NIQZPERINOHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c25-24(26,27)33-18-8-4-7-17(15-18)30-14-12-22(32)23(29-30)21-11-13-28-31(21)20-10-3-6-16-5-1-2-9-19(16)20/h1-15H.
What are the key properties of 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one?
3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one has a molecular weight of 448.40 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one is sourced from PubChem (CID 59369972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).