ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C21H24FN3O4 — CID 16839584

IUPACethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CC1CCCCC1
InChIInChI=1S/C21H24FN3O4/c1-2-29-21(28)20-17(23-18(26)12-14-6-4-3-5-7-14)13-19(27)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,23,26)
InChIKeyQMWIXPRKTICVAH-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16839584) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16839584
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Nameethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CC1CCCCC1
InChIInChI=1S/C21H24FN3O4/c1-2-29-21(28)20-17(23-18(26)12-14-6-4-3-5-7-14)13-19(27)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,23,26)
InChIKeyQMWIXPRKTICVAH-UHFFFAOYSA-N
XLogP3.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
5-[[3-ethoxycarbonyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]amino]-5-oxopentanoic acid
CID 16839570
ethyl 4-(cycloheptylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 20933517
ethyl 1-(4-fluorophenyl)-6-oxo-4-[[4-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839561
ethyl 1-(4-fluorophenyl)-6-oxo-4-(4-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16896989
ethyl 1-(4-fluorophenyl)-4-(3-methoxypropylamino)-6-oxopyridazine-3-carboxylate
CID 18571473
ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 4-(3-methylbutanoylamino)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839474
ethyl 1-(4-fluorophenyl)-6-oxo-4-[(2-oxochromene-3-carbonyl)amino]pyridazine-3-carboxylate
CID 16839626
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304
ethyl 4-[[2-(4-fluorophenyl)acetyl]amino]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 16839406
ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 16839584) is ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)CC1CCCCC1.
What is the InChIKey of ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is QMWIXPRKTICVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-2-29-21(28)20-17(23-18(26)12-14-6-4-3-5-7-14)13-19(27)25(24-20)16-10-8-15(22)9-11-16/h8-11,13-14H,2-7,12H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-cyclohexylacetyl)amino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16839584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).