methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate

C18H18F3N3O4 — CID 30886860

IUPACmethyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C18H18F3N3O4/c1-10-9-13(25)14(15(26)22-17(2,3)16(27)28-4)23-24(10)12-8-6-5-7-11(12)18(19,20)21/h5-9H,1-4H3,(H,22,26)
InChIKeyMAJKCBRQJOXTPX-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate

methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate (PubChem CID 30886860) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
PubChem CID30886860
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Namemethyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O
InChIInChI=1S/C18H18F3N3O4/c1-10-9-13(25)14(15(26)22-17(2,3)16(27)28-4)23-24(10)12-8-6-5-7-11(12)18(19,20)21/h5-9H,1-4H3,(H,22,26)
InChIKeyMAJKCBRQJOXTPX-UHFFFAOYSA-N
XLogP2.24
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
CID 119187422
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986
6-methyl-N-(3-methylphenyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8871596
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
6-methyl-N-(5-methyl-2-pyridinyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 25333423
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-[4-[(2-methoxyacetyl)amino]phenyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 35335393
6-methyl-N-[(2-nitrophenyl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55798724
N-(6-methoxy-3-pyridinyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 40708409
6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyridazine-3-carboxamide
CID 24655009

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate (CID 30886860) is methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O.
What is the InChIKey of methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate?
The InChIKey is MAJKCBRQJOXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-10-9-13(25)14(15(26)22-17(2,3)16(27)28-4)23-24(10)12-8-6-5-7-11(12)18(19,20)21/h5-9H,1-4H3,(H,22,26).
What are the key properties of methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate has a molecular weight of 397.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 30886860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).