methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate

C17H20F3N5O4 — CID 46491304

IUPACmethyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F
InChIInChI=1S/C17H20F3N5O4/c1-28-13-8-7-12(23-24-13)25-15(17(18,19)20)11(10-22-25)16(27)21-9-5-3-4-6-14(26)29-2/h7-8,10H,3-6,9H2,1-2H3,(H,21,27)
InChIKeyQPTMAQWAJUFRSY-UHFFFAOYSA-N
MW415.37 g/mol
LogP2.15
Rot. Bonds9

About methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate

methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate (PubChem CID 46491304) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate
PubChem CID46491304
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Namemethyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F
InChIInChI=1S/C17H20F3N5O4/c1-28-13-8-7-12(23-24-13)25-15(17(18,19)20)11(10-22-25)16(27)21-9-5-3-4-6-14(26)29-2/h7-8,10H,3-6,9H2,1-2H3,(H,21,27)
InChIKeyQPTMAQWAJUFRSY-UHFFFAOYSA-N
XLogP2.15
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxypyridazin-3-yl)-N-pentyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 36701571
1-(6-methoxypyridazin-3-yl)-N-(3-propan-2-yloxypropyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55555860
N-[3-(2-fluorophenoxy)propyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 39489825
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46407497
methyl 4-[[5-ethyl-1-(6-methoxypyridazin-3-yl)pyrazole-4-carbonyl]amino]butanoate
CID 31855775
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56578128
1-(6-methoxypyridazin-3-yl)-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55721930
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-(2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530877
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46418667
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60569232
N-[(3-bromo-5-fluorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55907787

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate (CID 46491304) is methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1cnn(-c2ccc(OC)nn2)c1C(F)(F)F.
What is the InChIKey of methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate?
The InChIKey is QPTMAQWAJUFRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4/c1-28-13-8-7-12(23-24-13)25-15(17(18,19)20)11(10-22-25)16(27)21-9-5-3-4-6-14(26)29-2/h7-8,10H,3-6,9H2,1-2H3,(H,21,27).
What are the key properties of methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate?
methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate has a molecular weight of 415.37 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 46491304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).