3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C21H14F3N3O — CID 58072501

IUPAC3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=CCN=C1c1ccccc1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)15-7-4-8-16(13-15)27-12-10-18(28)20(26-27)17-9-11-25-19(17)14-5-2-1-3-6-14/h1-10,12-13H,11H2
InChIKeyPVFAPHAPGYPARH-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.14
Rot. Bonds3

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

3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 58072501) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID58072501
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=CCN=C1c1ccccc1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)15-7-4-8-16(13-15)27-12-10-18(28)20(26-27)17-9-11-25-19(17)14-5-2-1-3-6-14/h1-10,12-13H,11H2
InChIKeyPVFAPHAPGYPARH-UHFFFAOYSA-N
XLogP4.14
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 58072501) is 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1C1=CCN=C1c1ccccc1.
What is the InChIKey of 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is PVFAPHAPGYPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)15-7-4-8-16(13-15)27-12-10-18(28)20(26-27)17-9-11-25-19(17)14-5-2-1-3-6-14/h1-10,12-13H,11H2.
What are the key properties of 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 381.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-2H-pyrrol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 58072501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).