2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid

C13H12FN3O3 — CID 82360403

IUPAC2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C13H12FN3O3/c1-7(13(19)20)17-12(15)10(6-18)11(16-17)8-2-4-9(14)5-3-8/h2-7H,15H2,1H3,(H,19,20)
InChIKeyDNEBSKISKRXDTL-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.73
Rot. Bonds4

About 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid

2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid (PubChem CID 82360403) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid
PubChem CID82360403
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C13H12FN3O3/c1-7(13(19)20)17-12(15)10(6-18)11(16-17)8-2-4-9(14)5-3-8/h2-7H,15H2,1H3,(H,19,20)
InChIKeyDNEBSKISKRXDTL-UHFFFAOYSA-N
XLogP1.73
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid (CID 82360403) is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N.
What is the InChIKey of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid?
The InChIKey is DNEBSKISKRXDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-7(13(19)20)17-12(15)10(6-18)11(16-17)8-2-4-9(14)5-3-8/h2-7H,15H2,1H3,(H,19,20).
What are the key properties of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid?
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 82360403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).