3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid

C18H22N6O2 — CID 19419765

IUPAC3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)CC3)nn2)cc1
InChIInChI=1S/C18H22N6O2/c19-18(20)14-3-1-13(2-4-14)15-5-6-16(22-21-15)24-11-9-23(10-12-24)8-7-17(25)26/h1-6H,7-12H2,(H3,19,20)(H,25,26)
InChIKeyPEWQVMKXWCYLBG-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.02
Rot. Bonds6

About 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid

3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid (PubChem CID 19419765) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
PubChem CID19419765
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)CC3)nn2)cc1
InChIInChI=1S/C18H22N6O2/c19-18(20)14-3-1-13(2-4-14)15-5-6-16(22-21-15)24-11-9-23(10-12-24)8-7-17(25)26/h1-6H,7-12H2,(H3,19,20)(H,25,26)
InChIKeyPEWQVMKXWCYLBG-UHFFFAOYSA-N
XLogP1.02
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid (CID 19419765) is 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)CC3)nn2)cc1.
What is the InChIKey of 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid?
The InChIKey is PEWQVMKXWCYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-18(20)14-3-1-13(2-4-14)15-5-6-16(22-21-15)24-11-9-23(10-12-24)8-7-17(25)26/h1-6H,7-12H2,(H3,19,20)(H,25,26).
What are the key properties of 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid has a molecular weight of 354.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19419765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).