4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid

C23H27N7O5 — CID 162752210

IUPAC4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid
SMILESCNc1cc(OCCCOc2ccc(NC(=O)c3cc/c(=N/N)n(N)n3)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C23H27N7O5/c1-14-12-15(5-7-18(14)27-22(31)19-8-9-21(28-24)30(25)29-19)34-10-3-11-35-16-4-6-17(23(32)33)20(13-16)26-2/h4-9,12-13,26H,3,10-11,24-25H2,1-2H3,(H,27,31)(H,32,33)/b28-21-
InChIKeyOVVKNUNHRUGVFI-HFTWOUSFSA-N
MW481.51 g/mol
LogP1.52
Rot. Bonds10

About 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid

4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid (PubChem CID 162752210) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid
PubChem CID162752210
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid
SMILESCNc1cc(OCCCOc2ccc(NC(=O)c3cc/c(=N/N)n(N)n3)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C23H27N7O5/c1-14-12-15(5-7-18(14)27-22(31)19-8-9-21(28-24)30(25)29-19)34-10-3-11-35-16-4-6-17(23(32)33)20(13-16)26-2/h4-9,12-13,26H,3,10-11,24-25H2,1-2H3,(H,27,31)(H,32,33)/b28-21-
InChIKeyOVVKNUNHRUGVFI-HFTWOUSFSA-N
XLogP1.52
TPSA179.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid?
The IUPAC name of 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid (CID 162752210) is 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid.
What is the SMILES notation for 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid?
The canonical SMILES for 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid is CNc1cc(OCCCOc2ccc(NC(=O)c3cc/c(=N/N)n(N)n3)c(C)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid?
The InChIKey is OVVKNUNHRUGVFI-HFTWOUSFSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-14-12-15(5-7-18(14)27-22(31)19-8-9-21(28-24)30(25)29-19)34-10-3-11-35-16-4-6-17(23(32)33)20(13-16)26-2/h4-9,12-13,26H,3,10-11,24-25H2,1-2H3,(H,27,31)(H,32,33)/b28-21-.
What are the key properties of 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid?
4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(6Z)-1-amino-6-hydrazinylidenepyridazine-3-carbonyl]amino]-3-methylphenoxy]propoxy]-2-(methylamino)benzoic acid is sourced from PubChem (CID 162752210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).