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

C14H14FN3O3 — CID 82360426

IUPAC2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-14(2,13(20)21)18-12(16)10(7-19)11(17-18)8-3-5-9(15)6-4-8/h3-7H,16H2,1-2H3,(H,20,21)
InChIKeyLIZQGMAVNFVASM-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.90
Rot. Bonds4

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

2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 82360426) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid
PubChem CID82360426
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nc(-c2ccc(F)cc2)c(C=O)c1N
InChIInChI=1S/C14H14FN3O3/c1-14(2,13(20)21)18-12(16)10(7-19)11(17-18)8-3-5-9(15)6-4-8/h3-7H,16H2,1-2H3,(H,20,21)
InChIKeyLIZQGMAVNFVASM-UHFFFAOYSA-N
XLogP1.90
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.90
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]-2-methylpropanoic acid?
The IUPAC name of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid (CID 82360426) is 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid is CC(C)(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]-2-methylpropanoic acid?
The InChIKey is LIZQGMAVNFVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-14(2,13(20)21)18-12(16)10(7-19)11(17-18)8-3-5-9(15)6-4-8/h3-7H,16H2,1-2H3,(H,20,21).
What are the key properties of 2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid?
2-[5-amino-3-(4-fluorophenyl)-4-formylpyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 291.28 g/mol, XLogP of 1.90, 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]-2-methylpropanoic acid is sourced from PubChem (CID 82360426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).