3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid

C12H11N3O3 — CID 55049356

IUPAC3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C12H11N3O3/c16-11(8-12(17)18)14-9-3-1-4-10(7-9)15-6-2-5-13-15/h1-7H,8H2,(H,14,16)(H,17,18)
InChIKeyUBNBOJORPSDYEV-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.29
Rot. Bonds4

About 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid

3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid (PubChem CID 55049356) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
PubChem CID55049356
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C12H11N3O3/c16-11(8-12(17)18)14-9-3-1-4-10(7-9)15-6-2-5-13-15/h1-7H,8H2,(H,14,16)(H,17,18)
InChIKeyUBNBOJORPSDYEV-UHFFFAOYSA-N
XLogP1.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.29
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

5-oxo-5-(3-pyrazol-1-ylanilino)pentanoic acid
CID 60940474
3-(ethylamino)-N-(3-pyrazol-1-ylphenyl)propanamide
CID 62832323
2-(cyclopropylmethylamino)-N-(3-pyrazol-1-ylphenyl)acetamide
CID 60868167
2-(cyclopropylmethylamino)-N-(3-pyrazol-1-ylphenyl)acetamide;hydrochloride
CID 119708752
N-cyclopentyl-N'-(3-pyrazol-1-ylphenyl)butanediamide
CID 131950327
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-pyrazol-1-ylphenyl)acetamide
CID 119708754
(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide
CID 110470249
2-bromo-N-(3-pyrazol-1-ylphenyl)butanamide
CID 62856845
N-(3-pyrazol-1-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 131903388
3-[(2S)-5-oxopyrrolidin-2-yl]-N-(3-pyrazol-1-ylphenyl)propanamide
CID 51600172

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid?
The IUPAC name of 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid (CID 55049356) is 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid?
The canonical SMILES for 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid is O=C(O)CC(=O)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid?
The InChIKey is UBNBOJORPSDYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11(8-12(17)18)14-9-3-1-4-10(7-9)15-6-2-5-13-15/h1-7H,8H2,(H,14,16)(H,17,18).
What are the key properties of 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid?
3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-pyrazol-1-ylanilino)propanoic acid is sourced from PubChem (CID 55049356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).