6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C21H23F3N4O3 — CID 46564640

IUPAC6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(C(=O)C(C)C)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O3/c1-13(2)19(30)26-7-9-27(10-8-26)20(31)18-17(29)11-14(3)28(25-18)16-6-4-5-15(12-16)21(22,23)24/h4-6,11-13H,7-10H2,1-3H3
InChIKeySUIVIRPDNDOMOH-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.50
Rot. Bonds3

About 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 46564640) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID46564640
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(C(=O)C(C)C)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N4O3/c1-13(2)19(30)26-7-9-27(10-8-26)20(31)18-17(29)11-14(3)28(25-18)16-6-4-5-15(12-16)21(22,23)24/h4-6,11-13H,7-10H2,1-3H3
InChIKeySUIVIRPDNDOMOH-UHFFFAOYSA-N
XLogP2.50
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27756533
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 119412676
4-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715768
methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 55513260
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
6-methyl-3-(2-methylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119472896
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 46564640) is 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(C(=O)C(C)C)CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is SUIVIRPDNDOMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-13(2)19(30)26-7-9-27(10-8-26)20(31)18-17(29)11-14(3)28(25-18)16-6-4-5-15(12-16)21(22,23)24/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 436.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 46564640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).