1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid

C15H13N3O4 — CID 129386432

IUPAC1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc(C2=NO[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C15H13N3O4/c1-18-14(19)10(7-12(16-18)15(20)21)11-8-13(22-17-11)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFONXFCDSFLEMT-ZDUSSCGKSA-N
MW299.29 g/mol
LogP1.34
Rot. Bonds3

About 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid

1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid (PubChem CID 129386432) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid
PubChem CID129386432
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc(C2=NO[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C15H13N3O4/c1-18-14(19)10(7-12(16-18)15(20)21)11-8-13(22-17-11)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyYFONXFCDSFLEMT-ZDUSSCGKSA-N
XLogP1.34
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid (CID 129386432) is 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid is Cn1nc(C(=O)O)cc(C2=NO[C@H](c3ccccc3)C2)c1=O.
What is the InChIKey of 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid?
The InChIKey is YFONXFCDSFLEMT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-18-14(19)10(7-12(16-18)15(20)21)11-8-13(22-17-11)9-5-3-2-4-6-9/h2-7,13H,8H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid?
1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-5-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 129386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).