2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid

C15H17N3O3 — CID 122065245

IUPAC2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O3/c1-11(15(20)21)14(19)16-8-7-12-9-17-18(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyRQBCZZLFKIHSQC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.25
Rot. Bonds6

About 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid

2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid (PubChem CID 122065245) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
PubChem CID122065245
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O3/c1-11(15(20)21)14(19)16-8-7-12-9-17-18(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyRQBCZZLFKIHSQC-UHFFFAOYSA-N
XLogP1.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]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

2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
(2R)-2-(carbamoylamino)-3,3-dimethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 124874597
(2R)-2-amino-3-methyl-3-methylsulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 157013867
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
1-(1-hydroxy-4-methylpentan-3-yl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
CID 111504369
1-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70773858
N-[2-(1-phenylpyrazol-4-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 47045068
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid (CID 122065245) is 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid is CC(C(=O)O)C(=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid?
The InChIKey is RQBCZZLFKIHSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(15(20)21)14(19)16-8-7-12-9-17-18(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid?
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid is sourced from PubChem (CID 122065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).