2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid

C15H17N3O3 — CID 122065751

IUPAC2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ccccc1-n1cccn1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)17-11(2)12-6-3-4-7-13(12)18-9-5-8-16-18/h3-11H,1-2H3,(H,17,19)(H,20,21)
InChIKeyMWARENMMFZQUNP-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.77
Rot. Bonds5

About 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid

2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid (PubChem CID 122065751) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid
PubChem CID122065751
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ccccc1-n1cccn1
InChIInChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)17-11(2)12-6-3-4-7-13(12)18-9-5-8-16-18/h3-11H,1-2H3,(H,17,19)(H,20,21)
InChIKeyMWARENMMFZQUNP-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120550077
N-propan-2-yl-2-[[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]amino]acetamide
CID 97085171
cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065752
3-methyl-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyridine-2-carboxamide
CID 91773190
1-amino-N-[1-(2-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119322482
1-(difluoromethyl)-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 131925735
N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119781688
N-[1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 50967869
N-[(1R)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 95130579
N-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 95130577
N-ethyl-1-(2-pyrazol-1-ylphenyl)ethanamine
CID 43284732
1-[(1S,2R)-2-hydroxycyclohexyl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea
CID 124777004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid (CID 122065751) is 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid is CC(C(=O)O)C(=O)NC(C)c1ccccc1-n1cccn1.
What is the InChIKey of 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid?
The InChIKey is MWARENMMFZQUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(15(20)21)14(19)17-11(2)12-6-3-4-7-13(12)18-9-5-8-16-18/h3-11H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid?
2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.77, 5 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-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 122065751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).