6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C21H21F3N6O2 — CID 154837070

IUPAC6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1nc(C2CCCN(C(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)C2)n[nH]1
InChIInChI=1S/C21H21F3N6O2/c1-12-10-17(31)18(28-30(12)16-8-4-3-7-15(16)21(22,23)24)20(32)29-9-5-6-14(11-29)19-25-13(2)26-27-19/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,26,27)
InChIKeyIVJYWWHJVKWIKM-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.01
Rot. Bonds3

About 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 154837070) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID154837070
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1nc(C2CCCN(C(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)C2)n[nH]1
InChIInChI=1S/C21H21F3N6O2/c1-12-10-17(31)18(28-30(12)16-8-4-3-7-15(16)21(22,23)24)20(32)29-9-5-6-14(11-29)19-25-13(2)26-27-19/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,26,27)
InChIKeyIVJYWWHJVKWIKM-UHFFFAOYSA-N
XLogP3.01
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119483274
3-(2,6-dimethylmorpholine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 24539861
3-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 154806915
6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395574
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
N-[1-[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperidin-4-yl]benzamide
CID 37019588
(2-oxo-2-pyrrolidin-1-ylethyl) 6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 8958130
6-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60605761
N-cyclohexyl-N,6-dimethyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51210732
6-methyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55394148
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 43071897

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 154837070) is 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1nc(C2CCCN(C(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)C2)n[nH]1.
What is the InChIKey of 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is IVJYWWHJVKWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12-10-17(31)18(28-30(12)16-8-4-3-7-15(16)21(22,23)24)20(32)29-9-5-6-14(11-29)19-25-13(2)26-27-19/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,26,27).
What are the key properties of 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 446.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 154837070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).