3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid

C14H17N3O2 — CID 82881676

IUPAC3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
SMILESCn1ccc(CNCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-17-8-7-12(16-17)9-15-10-13(14(18)19)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3,(H,18,19)
InChIKeyADAOFQSARMMWCR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.38
Rot. Bonds6

About 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid

3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid (PubChem CID 82881676) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
PubChem CID82881676
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
SMILESCn1ccc(CNCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C14H17N3O2/c1-17-8-7-12(16-17)9-15-10-13(14(18)19)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3,(H,18,19)
InChIKeyADAOFQSARMMWCR-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
CID 82871683
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 79231907
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
CID 106484113
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanamide
CID 82881515
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
2-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
CID 82870176
1-hydroxy-3-(1-methylpyrazol-3-yl)-1-phenylpropan-2-one
CID 103458285
1,1-difluoro-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 103731643
2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propanoic acid
CID 82868711
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
CID 114898886
3-methyl-2-[(1-methylpyrazol-3-yl)methylamino]butanoic acid
CID 82869167
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
CID 64561158

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid (CID 82881676) is 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid is Cn1ccc(CNCC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid?
The InChIKey is ADAOFQSARMMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-8-7-12(16-17)9-15-10-13(14(18)19)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid?
3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 82881676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).