3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid

C14H17N3O2 — CID 154776200

IUPAC3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid
SMILESCn1ccc(N(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-16-9-7-13(15-16)17(10-8-14(18)19)11-12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyNLHJZPLTRJVGGH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.90
Rot. Bonds6

About 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid

3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid (PubChem CID 154776200) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid
PubChem CID154776200
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid
SMILESCn1ccc(N(CCC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-16-9-7-13(15-16)17(10-8-14(18)19)11-12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19)
InChIKeyNLHJZPLTRJVGGH-UHFFFAOYSA-N
XLogP1.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid?
The IUPAC name of 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid (CID 154776200) is 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid is Cn1ccc(N(CCC(=O)O)Cc2ccccc2)n1.
What is the InChIKey of 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid?
The InChIKey is NLHJZPLTRJVGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-16-9-7-13(15-16)17(10-8-14(18)19)11-12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid?
3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 154776200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).