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

C14H14FN3O3 — CID 82360404

IUPAC2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-2-11(14(20)21)18-13(16)10(7-19)12(17-18)8-3-5-9(15)6-4-8/h3-7,11H,2,16H2,1H3,(H,20,21)
InChIKeyYUAISOUEJZBAJC-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.12
Rot. Bonds5

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

2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid (PubChem CID 82360404) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid
PubChem CID82360404
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-2-11(14(20)21)18-13(16)10(7-19)12(17-18)8-3-5-9(15)6-4-8/h3-7,11H,2,16H2,1H3,(H,20,21)
InChIKeyYUAISOUEJZBAJC-UHFFFAOYSA-N
XLogP2.12
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.12
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]butanoic acid?
The IUPAC name of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid (CID 82360404) is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid is CCC(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]butanoic acid?
The InChIKey is YUAISOUEJZBAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-2-11(14(20)21)18-13(16)10(7-19)12(17-18)8-3-5-9(15)6-4-8/h3-7,11H,2,16H2,1H3,(H,20,21).
What are the key properties of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid?
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]butanoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.12, 5 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]butanoic acid is sourced from PubChem (CID 82360404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).