3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid

C13H15N4O3+ — CID 162507783

IUPAC3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid
SMILESCC(CC(=O)O)[n+]1ccc(C(=O)NC2(C#N)CC2)cn1
InChIInChI=1S/C13H14N4O3/c1-9(6-11(18)19)17-5-2-10(7-15-17)12(20)16-13(8-14)3-4-13/h2,5,7,9H,3-4,6H2,1H3,(H-,16,18,19,20)/p+1
InChIKeyXRVPRGZZZJLRBX-UHFFFAOYSA-O
MW275.29 g/mol
LogP0.19
Rot. Bonds5

About 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid

3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid (PubChem CID 162507783) has the molecular formula C13H15N4O3+ and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid
PubChem CID162507783
Molecular FormulaC13H15N4O3+
Molecular Weight275.29 g/mol
Exact Mass275.11
IUPAC Name3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid
SMILESCC(CC(=O)O)[n+]1ccc(C(=O)NC2(C#N)CC2)cn1
InChIInChI=1S/C13H14N4O3/c1-9(6-11(18)19)17-5-2-10(7-15-17)12(20)16-13(8-14)3-4-13/h2,5,7,9H,3-4,6H2,1H3,(H-,16,18,19,20)/p+1
InChIKeyXRVPRGZZZJLRBX-UHFFFAOYSA-O
XLogP0.19
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid?
The IUPAC name of 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid (CID 162507783) is 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid is CC(CC(=O)O)[n+]1ccc(C(=O)NC2(C#N)CC2)cn1.
What is the InChIKey of 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid?
The InChIKey is XRVPRGZZZJLRBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O3/c1-9(6-11(18)19)17-5-2-10(7-15-17)12(20)16-13(8-14)3-4-13/h2,5,7,9H,3-4,6H2,1H3,(H-,16,18,19,20)/p+1.
What are the key properties of 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid?
3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid has a molecular weight of 275.29 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyanocyclopropyl)carbamoyl]pyridazin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 162507783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).