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

C17H18FN3O5 — CID 54739129

IUPAC2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(F)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C17H18FN3O5/c1-9(2)14-15(24)13(16(25)19-7-12(22)23)17(26)21(20-14)8-10-3-5-11(18)6-4-10/h3-6,9,24H,7-8H2,1-2H3,(H,19,25)(H,22,23)
InChIKeyKJJHZZOHCGGINO-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.07
Rot. Bonds6

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

2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739129) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739129
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
SMILESCC(C)c1nn(Cc2ccc(F)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C17H18FN3O5/c1-9(2)14-15(24)13(16(25)19-7-12(22)23)17(26)21(20-14)8-10-3-5-11(18)6-4-10/h3-6,9,24H,7-8H2,1-2H3,(H,19,25)(H,22,23)
InChIKeyKJJHZZOHCGGINO-UHFFFAOYSA-N
XLogP1.07
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54739129) is 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(F)cc2)c(=O)c(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is KJJHZZOHCGGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-9(2)14-15(24)13(16(25)19-7-12(22)23)17(26)21(20-14)8-10-3-5-11(18)6-4-10/h3-6,9,24H,7-8H2,1-2H3,(H,19,25)(H,22,23).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?
2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 363.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).