3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid

C17H16N6O3 — CID 19376443

IUPAC3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CC(O)C(=O)O)c3)nn2)cc1
InChIInChI=1S/C17H16N6O3/c18-16(19)11-3-1-10(2-4-11)13-5-6-15(22-21-13)23-8-12(20-9-23)7-14(24)17(25)26/h1-6,8-9,14,24H,7H2,(H3,18,19)(H,25,26)
InChIKeyZBJCVPFNYVAJQS-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.60
Rot. Bonds6

About 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid

3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid (PubChem CID 19376443) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
PubChem CID19376443
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CC(O)C(=O)O)c3)nn2)cc1
InChIInChI=1S/C17H16N6O3/c18-16(19)11-3-1-10(2-4-11)13-5-6-15(22-21-13)23-8-12(20-9-23)7-14(24)17(25)26/h1-6,8-9,14,24H,7H2,(H3,18,19)(H,25,26)
InChIKeyZBJCVPFNYVAJQS-UHFFFAOYSA-N
XLogP0.60
TPSA151.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376417
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376380
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-2-yl]-2-(dimethylamino)propanoate
CID 19376447
3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
CID 19376556
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
CID 19376573
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
CID 69254410
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid (CID 19376443) is 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CC(O)C(=O)O)c3)nn2)cc1.
What is the InChIKey of 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid?
The InChIKey is ZBJCVPFNYVAJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-16(19)11-3-1-10(2-4-11)13-5-6-15(22-21-13)23-8-12(20-9-23)7-14(24)17(25)26/h1-6,8-9,14,24H,7H2,(H3,18,19)(H,25,26).
What are the key properties of 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid?
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid has a molecular weight of 352.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 19376443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).