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

C12H10FN3O3 — CID 82360402

IUPAC2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid
SMILESNc1c(C=O)c(-c2ccc(F)cc2)nn1CC(=O)O
InChIInChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)11-9(6-17)12(14)16(15-11)5-10(18)19/h1-4,6H,5,14H2,(H,18,19)
InChIKeyHBODUSKZVUSQPF-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.17
Rot. Bonds4

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

2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid (PubChem CID 82360402) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid
PubChem CID82360402
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid
SMILESNc1c(C=O)c(-c2ccc(F)cc2)nn1CC(=O)O
InChIInChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)11-9(6-17)12(14)16(15-11)5-10(18)19/h1-4,6H,5,14H2,(H,18,19)
InChIKeyHBODUSKZVUSQPF-UHFFFAOYSA-N
XLogP1.17
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.17
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]acetic acid?
The IUPAC name of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid (CID 82360402) is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid is Nc1c(C=O)c(-c2ccc(F)cc2)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
The InChIKey is HBODUSKZVUSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c13-8-3-1-7(2-4-8)11-9(6-17)12(14)16(15-11)5-10(18)19/h1-4,6H,5,14H2,(H,18,19).
What are the key properties of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid?
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]acetic acid has a molecular weight of 263.23 g/mol, XLogP of 1.17, 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]acetic acid is sourced from PubChem (CID 82360402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).