4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

C13H15N3O3 — CID 104669802

IUPAC4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1cc(C(=O)NC2C=CC(C(=O)O)C2)c(C)nn1
InChIInChI=1S/C13H15N3O3/c1-7-5-11(8(2)16-15-7)12(17)14-10-4-3-9(6-10)13(18)19/h3-5,9-10H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVFHFBPBTDOWTKX-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.85
Rot. Bonds3

About 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 104669802) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID104669802
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
SMILESCc1cc(C(=O)NC2C=CC(C(=O)O)C2)c(C)nn1
InChIInChI=1S/C13H15N3O3/c1-7-5-11(8(2)16-15-7)12(17)14-10-4-3-9(6-10)13(18)19/h3-5,9-10H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVFHFBPBTDOWTKX-UHFFFAOYSA-N
XLogP0.85
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid (CID 104669802) is 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is Cc1cc(C(=O)NC2C=CC(C(=O)O)C2)c(C)nn1.
What is the InChIKey of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is VFHFBPBTDOWTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-5-11(8(2)16-15-7)12(17)14-10-4-3-9(6-10)13(18)19/h3-5,9-10H,6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid?
4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dimethylpyridazine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 104669802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).