7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid

C12H16N4O2 — CID 80508044

IUPAC7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
SMILESN#Cc1ccnnc1NCCCCCCC(=O)O
InChIInChI=1S/C12H16N4O2/c13-9-10-6-8-15-16-12(10)14-7-4-2-1-3-5-11(17)18/h6,8H,1-5,7H2,(H,14,16)(H,17,18)
InChIKeyUCRXEFNOCSXESZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.80
Rot. Bonds8

About 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid

7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid (PubChem CID 80508044) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
PubChem CID80508044
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid
SMILESN#Cc1ccnnc1NCCCCCCC(=O)O
InChIInChI=1S/C12H16N4O2/c13-9-10-6-8-15-16-12(10)14-7-4-2-1-3-5-11(17)18/h6,8H,1-5,7H2,(H,14,16)(H,17,18)
InChIKeyUCRXEFNOCSXESZ-UHFFFAOYSA-N
XLogP1.80
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
4-[2-[(4-cyanopyridazin-3-yl)amino]ethyl]benzoic acid
CID 80507896
7-[(5-cyanopyrimidin-4-yl)amino]heptanoic acid
CID 112754997
3-(3-phenoxypropylamino)pyridazine-4-carbonitrile
CID 80509509
2-[[2-[(4-cyanopyridazin-3-yl)amino]acetyl]amino]acetic acid
CID 80507919
3-(3-methylsulfonylpropylamino)pyridazine-4-carbonitrile
CID 80510566
3-(2-phenylethylamino)pyridazine-4-carbonitrile
CID 80509461
4-[[(4-cyanopyridazin-3-yl)amino]methyl]benzoic acid
CID 80507966
7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
CID 24701051
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80510325

Frequently Asked Questions

What is the IUPAC name of 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid (CID 80508044) is 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid is N#Cc1ccnnc1NCCCCCCC(=O)O.
What is the InChIKey of 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid?
The InChIKey is UCRXEFNOCSXESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-9-10-6-8-15-16-12(10)14-7-4-2-1-3-5-11(17)18/h6,8H,1-5,7H2,(H,14,16)(H,17,18).
What are the key properties of 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid?
7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyanopyridazin-3-yl)amino]heptanoic acid is sourced from PubChem (CID 80508044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).