2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

C17H17ClFN3O5 — CID 54739196

IUPAC2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(Cl)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C17H17ClFN3O5/c1-8(2)14-15(25)13(16(26)20-6-12(23)24)17(27)22(21-14)7-9-3-4-10(18)5-11(9)19/h3-5,8,25H,6-7H2,1-2H3,(H,20,26)(H,23,24)
InChIKeySVPMYXFTQALQCU-UHFFFAOYSA-N
MW397.79 g/mol
LogP1.73
Rot. Bonds6

About 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739196) has the molecular formula C17H17ClFN3O5 and a molecular weight of 397.79 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739196
Molecular FormulaC17H17ClFN3O5
Molecular Weight397.79 g/mol
Exact Mass397.08
IUPAC Name2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(Cl)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C17H17ClFN3O5/c1-8(2)14-15(25)13(16(26)20-6-12(23)24)17(27)22(21-14)7-9-3-4-10(18)5-11(9)19/h3-5,8,25H,6-7H2,1-2H3,(H,20,26)(H,23,24)
InChIKeySVPMYXFTQALQCU-UHFFFAOYSA-N
XLogP1.73
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54739196) is 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(Cl)cc2F)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is SVPMYXFTQALQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O5/c1-8(2)14-15(25)13(16(26)20-6-12(23)24)17(27)22(21-14)7-9-3-4-10(18)5-11(9)19/h3-5,8,25H,6-7H2,1-2H3,(H,20,26)(H,23,24).
What are the key properties of 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 397.79 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).