3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid

C16H16FN3O4 — CID 120516708

IUPAC3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(=O)n(-c2ccccc2F)n1
InChIInChI=1S/C16H16FN3O4/c1-2-19(10-9-15(22)23)16(24)12-7-8-14(21)20(18-12)13-6-4-3-5-11(13)17/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyIFKPCBAXHIVABI-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.31
Rot. Bonds6

About 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid

3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid (PubChem CID 120516708) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
PubChem CID120516708
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(=O)n(-c2ccccc2F)n1
InChIInChI=1S/C16H16FN3O4/c1-2-19(10-9-15(22)23)16(24)12-7-8-14(21)20(18-12)13-6-4-3-5-11(13)17/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyIFKPCBAXHIVABI-UHFFFAOYSA-N
XLogP1.31
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]heptanoic acid
CID 120524043
2-ethyl-2-[[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]methyl]butanoic acid
CID 120533304
1-(2-fluorophenyl)-6-oxo-N-phenyl-N-prop-2-enylpyridazine-3-carboxamide
CID 122133066
2-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]pentanoic acid
CID 120534639
3-[ethyl-[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid
CID 61008268
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666
N,N-dibutyl-6-oxo-1-phenylpyridazine-3-carboxamide
CID 166181653
N-(cyanomethyl)-N-ethyl-6-oxo-1-phenylpyridazine-3-carboxamide
CID 86859455
N-[3-(dimethylamino)propyl]-N-ethyl-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 100676394
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
CID 119191017
3-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119206835

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid (CID 120516708) is 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(=O)n(-c2ccccc2F)n1.
What is the InChIKey of 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid?
The InChIKey is IFKPCBAXHIVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-2-19(10-9-15(22)23)16(24)12-7-8-14(21)20(18-12)13-6-4-3-5-11(13)17/h3-8H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid?
3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid has a molecular weight of 333.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120516708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).