ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C19H22FN3O4 — CID 16896990

IUPACethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)C(CC)CC
InChIInChI=1S/C19H22FN3O4/c1-4-12(5-2)18(25)21-15-11-16(24)23(14-9-7-13(20)8-10-14)22-17(15)19(26)27-6-3/h7-12H,4-6H2,1-3H3,(H,21,25)
InChIKeyLKBXHAHMKNHUBA-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.92
Rot. Bonds7

About ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16896990) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16896990
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)C(CC)CC
InChIInChI=1S/C19H22FN3O4/c1-4-12(5-2)18(25)21-15-11-16(24)23(14-9-7-13(20)8-10-14)22-17(15)19(26)27-6-3/h7-12H,4-6H2,1-3H3,(H,21,25)
InChIKeyLKBXHAHMKNHUBA-UHFFFAOYSA-N
XLogP2.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 16896990) is ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)C(CC)CC.
What is the InChIKey of ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is LKBXHAHMKNHUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-4-12(5-2)18(25)21-15-11-16(24)23(14-9-7-13(20)8-10-14)22-17(15)19(26)27-6-3/h7-12H,4-6H2,1-3H3,(H,21,25).
What are the key properties of ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethylbutanoylamino)-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16896990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).