4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid

C15H17N3O2 — CID 13131598

IUPAC4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid
SMILESCc1cc(-c2ccccc2)nnc1NCCCC(=O)O
InChIInChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18-15(11)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyABRVEWRGYHIKGN-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.73
Rot. Bonds6

About 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid

4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid (PubChem CID 13131598) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid
PubChem CID13131598
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid
SMILESCc1cc(-c2ccccc2)nnc1NCCCC(=O)O
InChIInChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18-15(11)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyABRVEWRGYHIKGN-UHFFFAOYSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid (CID 13131598) is 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid is Cc1cc(-c2ccccc2)nnc1NCCCC(=O)O.
What is the InChIKey of 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid?
The InChIKey is ABRVEWRGYHIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18-15(11)16-9-5-8-14(19)20/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid?
4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-phenylpyridazin-3-yl)amino]butanoic acid is sourced from PubChem (CID 13131598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).