2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

C18H18FN3O5 — CID 54739147

IUPAC2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(CCC2CC2)c1=O
InChIInChI=1S/C18H18FN3O5/c19-12-5-3-11(4-6-12)15-16(25)14(17(26)20-9-13(23)24)18(27)22(21-15)8-7-10-1-2-10/h3-6,10,25H,1-2,7-9H2,(H,20,26)(H,23,24)
InChIKeyOAQITUIZGBKVMW-UHFFFAOYSA-N
MW375.36 g/mol
LogP1.37
Rot. Bonds7

About 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739147) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739147
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(CCC2CC2)c1=O
InChIInChI=1S/C18H18FN3O5/c19-12-5-3-11(4-6-12)15-16(25)14(17(26)20-9-13(23)24)18(27)22(21-15)8-7-10-1-2-10/h3-6,10,25H,1-2,7-9H2,(H,20,26)(H,23,24)
InChIKeyOAQITUIZGBKVMW-UHFFFAOYSA-N
XLogP1.37
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (CID 54739147) is 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(-c2ccc(F)cc2)nn(CCC2CC2)c1=O.
What is the InChIKey of 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is OAQITUIZGBKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c19-12-5-3-11(4-6-12)15-16(25)14(17(26)20-9-13(23)24)18(27)22(21-15)8-7-10-1-2-10/h3-6,10,25H,1-2,7-9H2,(H,20,26)(H,23,24).
What are the key properties of 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 375.36 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyclopropylethyl)-6-(4-fluorophenyl)-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).