2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one

C20H31F3N4O2 — CID 170587436

IUPAC2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
SMILESCC.CC(C)c1c(C(F)(F)F)cnn(C)c1=O.Cc1cnn(C)c(=O)c1C(C)C
InChIInChI=1S/C9H11F3N2O.C9H14N2O.C2H6/c1-5(2)7-6(9(10,11)12)4-13-14(3)8(7)15;1-6(2)8-7(3)5-10-11(4)9(8)12;1-2/h4-5H,1-3H3;5-6H,1-4H3;1-2H3
InChIKeyGJXNQAFISGUPQX-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.16
Rot. Bonds2

About 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one

2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 170587436) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
PubChem CID170587436
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
SMILESCC.CC(C)c1c(C(F)(F)F)cnn(C)c1=O.Cc1cnn(C)c(=O)c1C(C)C
InChIInChI=1S/C9H11F3N2O.C9H14N2O.C2H6/c1-5(2)7-6(9(10,11)12)4-13-14(3)8(7)15;1-6(2)8-7(3)5-10-11(4)9(8)12;1-2/h4-5H,1-3H3;5-6H,1-4H3;1-2H3
InChIKeyGJXNQAFISGUPQX-UHFFFAOYSA-N
XLogP4.16
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
CID 170587438
4-Tert-butyl-2-methyl-5-propan-2-ylpyridazin-3-one
CID 23600272
2-Ethyl-4,5-di(propan-2-yl)pyridazin-3-one
CID 169563100
2,5-Dimethyl-4-propan-2-ylpyridazin-3-one
CID 170587437
4-Ethyl-2-methyl-5-propan-2-ylpyridazin-3-one
CID 170600352
2-Methyl-4,5-di(propan-2-yl)pyridazin-3-one
CID 171734882

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one (CID 170587436) is 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one is CC.CC(C)c1c(C(F)(F)F)cnn(C)c1=O.Cc1cnn(C)c(=O)c1C(C)C.
What is the InChIKey of 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is GJXNQAFISGUPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O.C9H14N2O.C2H6/c1-5(2)7-6(9(10,11)12)4-13-14(3)8(7)15;1-6(2)8-7(3)5-10-11(4)9(8)12;1-2/h4-5H,1-3H3;5-6H,1-4H3;1-2H3.
What are the key properties of 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one?
2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 416.49 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-propan-2-ylpyridazin-3-one;ethane;2-methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 170587436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).