6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one

C22H25F3N6O — CID 44579464

IUPAC6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)18-4-3-5-19(16-18)29-14-12-28(13-15-29)9-1-2-10-31-21(32)7-6-20(27-31)30-11-8-26-17-30/h3-8,11,16-17H,1-2,9-10,12-15H2
InChIKeyAQFHIZYLJBPOKQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.05
Rot. Bonds7

About 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one

6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one (PubChem CID 44579464) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one.

Molecular Properties

Compound Name6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
PubChem CID44579464
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)18-4-3-5-19(16-18)29-14-12-28(13-15-29)9-1-2-10-31-21(32)7-6-20(27-31)30-11-8-26-17-30/h3-8,11,16-17H,1-2,9-10,12-15H2
InChIKeyAQFHIZYLJBPOKQ-UHFFFAOYSA-N
XLogP3.05
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The IUPAC name of 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one (CID 44579464) is 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one.
What is the SMILES notation for 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The canonical SMILES for 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one is O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
The InChIKey is AQFHIZYLJBPOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)18-4-3-5-19(16-18)29-14-12-28(13-15-29)9-1-2-10-31-21(32)7-6-20(27-31)30-11-8-26-17-30/h3-8,11,16-17H,1-2,9-10,12-15H2.
What are the key properties of 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one?
6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one has a molecular weight of 446.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one is sourced from PubChem (CID 44579464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).