3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid

C16H15N4O3+ — CID 162507773

IUPAC3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESN#Cc1ccc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)cc1
InChIInChI=1S/C16H14N4O3/c17-9-12-1-3-13(4-2-12)10-18-16(23)14-5-7-20(19-11-14)8-6-15(21)22/h1-5,7,11H,6,8,10H2,(H-,18,21,22,23)/p+1
InChIKeyABKSKTSSDSDEIL-UHFFFAOYSA-O
MW311.32 g/mol
LogP0.65
Rot. Bonds6

About 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid

3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 162507773) has the molecular formula C16H15N4O3+ and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID162507773
Molecular FormulaC16H15N4O3+
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESN#Cc1ccc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)cc1
InChIInChI=1S/C16H14N4O3/c17-9-12-1-3-13(4-2-12)10-18-16(23)14-5-7-20(19-11-14)8-6-15(21)22/h1-5,7,11H,6,8,10H2,(H-,18,21,22,23)/p+1
InChIKeyABKSKTSSDSDEIL-UHFFFAOYSA-O
XLogP0.65
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
3,6-dichloro-N-[(4-cyanophenyl)methyl]pyridine-2-carboxamide
CID 60736617
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
5-chloro-N-[(4-cyanophenyl)methyl]-6-hydrazinylpyridine-3-carboxamide
CID 62269659
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
CID 175160082

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid (CID 162507773) is 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid is N#Cc1ccc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)cc1.
What is the InChIKey of 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is ABKSKTSSDSDEIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N4O3/c17-9-12-1-3-13(4-2-12)10-18-16(23)14-5-7-20(19-11-14)8-6-15(21)22/h1-5,7,11H,6,8,10H2,(H-,18,21,22,23)/p+1.
What are the key properties of 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 162507773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).