2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid

C16H21N3O2 — CID 79231907

IUPAC2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-11-14(12(2)19(3)18-11)9-17-10-15(16(20)21)13-7-5-4-6-8-13/h4-8,15,17H,9-10H2,1-3H3,(H,20,21)
InChIKeyVTMSNLDUZXQPEW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.99
Rot. Bonds6

About 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid

2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid (PubChem CID 79231907) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
PubChem CID79231907
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-11-14(12(2)19(3)18-11)9-17-10-15(16(20)21)13-7-5-4-6-8-13/h4-8,15,17H,9-10H2,1-3H3,(H,20,21)
InChIKeyVTMSNLDUZXQPEW-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic 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

3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
CID 82881676
2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanamide
CID 79236503
N-[(2S)-2-hydroxy-2-phenylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 93033990
3-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-2-ol
CID 111422037
N-(2-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989578
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-phenylpropanoic acid
CID 63074617
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
CID 64561158
N-(3,3-diphenylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24663985
3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 78995583
N-[(4-methylphenyl)-phenylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51295081

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid (CID 79231907) is 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid is Cc1nn(C)c(C)c1CNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is VTMSNLDUZXQPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-14(12(2)19(3)18-11)9-17-10-15(16(20)21)13-7-5-4-6-8-13/h4-8,15,17H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 79231907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).