3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C21H15F3N4O — CID 58072397

IUPAC3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1Cc1ccccc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-7-4-8-17(13-16)27-12-10-19(29)20(26-27)18-9-11-25-28(18)14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyQTNJPBYMLOQQNU-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.16
Rot. Bonds4

About 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 58072397) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID58072397
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1Cc1ccccc1
InChIInChI=1S/C21H15F3N4O/c22-21(23,24)16-7-4-8-17(13-16)27-12-10-19(29)20(26-27)18-9-11-25-28(18)14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyQTNJPBYMLOQQNU-UHFFFAOYSA-N
XLogP4.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479697
3-[5-[4-oxo-1-(3-tritylphenyl)pyridazin-3-yl]pyrazol-1-yl]benzonitrile
CID 174625032
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
CID 58072352
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
5-bromo-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072174
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
3-[2-(2,3-dichlorophenyl)pyrazol-3-yl]-1-[3-[dihydroxy(trifluoromethyl)-λ4-sulfanyl]phenyl]pyridazin-4-one
CID 59370036
3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 58072397) is 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccnn1Cc1ccccc1.
What is the InChIKey of 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is QTNJPBYMLOQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c22-21(23,24)16-7-4-8-17(13-16)27-12-10-19(29)20(26-27)18-9-11-25-28(18)14-15-5-2-1-3-6-15/h1-13H,14H2.
What are the key properties of 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 396.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 58072397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).