methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate

C17H19N5O4 — CID 19419543

IUPACmethyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCC(=O)OC)c(=O)n(C)n2)cc1
InChIInChI=1S/C17H19N5O4/c1-22-17(25)12(16(24)20-8-7-14(23)26-2)9-13(21-22)10-3-5-11(6-4-10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H3,18,19)(H,20,24)
InChIKeyHZSFZUVQACVPHB-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.02
Rot. Bonds6

About methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate

methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate (PubChem CID 19419543) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
PubChem CID19419543
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namemethyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCC(=O)OC)c(=O)n(C)n2)cc1
InChIInChI=1S/C17H19N5O4/c1-22-17(25)12(16(24)20-8-7-14(23)26-2)9-13(21-22)10-3-5-11(6-4-10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H3,18,19)(H,20,24)
InChIKeyHZSFZUVQACVPHB-UHFFFAOYSA-N
XLogP0.02
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate (CID 19419543) is methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCC(=O)OC)c(=O)n(C)n2)cc1.
What is the InChIKey of methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate?
The InChIKey is HZSFZUVQACVPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-22-17(25)12(16(24)20-8-7-14(23)26-2)9-13(21-22)10-3-5-11(6-4-10)15(18)19/h3-6,9H,7-8H2,1-2H3,(H3,18,19)(H,20,24).
What are the key properties of methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate?
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate has a molecular weight of 357.37 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 19419543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).