2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid

C17H17N3O7 — CID 108785089

IUPAC2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
SMILESCc1cccc(-n2nc(C(=O)NC(CCC(=O)O)C(=O)O)c(O)cc2=O)c1
InChIInChI=1S/C17H17N3O7/c1-9-3-2-4-10(7-9)20-13(22)8-12(21)15(19-20)16(25)18-11(17(26)27)5-6-14(23)24/h2-4,7-8,11,21H,5-6H2,1H3,(H,18,25)(H,23,24)(H,26,27)
InChIKeyRWINCRSOVTWTPF-UHFFFAOYSA-N
MW375.34 g/mol
LogP0.29
Rot. Bonds7

About 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid

2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid (PubChem CID 108785089) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
PubChem CID108785089
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
SMILESCc1cccc(-n2nc(C(=O)NC(CCC(=O)O)C(=O)O)c(O)cc2=O)c1
InChIInChI=1S/C17H17N3O7/c1-9-3-2-4-10(7-9)20-13(22)8-12(21)15(19-20)16(25)18-11(17(26)27)5-6-14(23)24/h2-4,7-8,11,21H,5-6H2,1H3,(H,18,25)(H,23,24)(H,26,27)
InChIKeyRWINCRSOVTWTPF-UHFFFAOYSA-N
XLogP0.29
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid (CID 108785089) is 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid is Cc1cccc(-n2nc(C(=O)NC(CCC(=O)O)C(=O)O)c(O)cc2=O)c1.
What is the InChIKey of 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid?
The InChIKey is RWINCRSOVTWTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-9-3-2-4-10(7-9)20-13(22)8-12(21)15(19-20)16(25)18-11(17(26)27)5-6-14(23)24/h2-4,7-8,11,21H,5-6H2,1H3,(H,18,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid?
2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid has a molecular weight of 375.34 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 108785089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).