3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C24H23F3N4O2 — CID 27825031

IUPAC3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O2/c1-17-14-21(32)22(28-31(17)20-9-5-8-19(15-20)24(25,26)27)23(33)30-12-10-29(11-13-30)16-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16H2,1H3
InChIKeyJQADRUZCBZSHCV-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.52
Rot. Bonds4

About 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 27825031) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID27825031
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N4O2/c1-17-14-21(32)22(28-31(17)20-9-5-8-19(15-20)24(25,26)27)23(33)30-12-10-29(11-13-30)16-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16H2,1H3
InChIKeyJQADRUZCBZSHCV-UHFFFAOYSA-N
XLogP3.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27756533
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
N-(1-benzylpyrrolidin-3-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 17419748
methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 55513260
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 119412676
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 27825031) is 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is JQADRUZCBZSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-17-14-21(32)22(28-31(17)20-9-5-8-19(15-20)24(25,26)27)23(33)30-12-10-29(11-13-30)16-18-6-3-2-4-7-18/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 456.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 27825031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).