2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid

C11H10FN3O2 — CID 55078880

IUPAC2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2cc(C(=O)O)c(N)cc2F)n1
InChIInChI=1S/C11H10FN3O2/c1-6-2-3-15(14-6)10-4-7(11(16)17)9(13)5-8(10)12/h2-5H,13H2,1H3,(H,16,17)
InChIKeyVSVCROJTZTUCKP-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.60
Rot. Bonds2

About 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid

2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid (PubChem CID 55078880) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid
PubChem CID55078880
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2cc(C(=O)O)c(N)cc2F)n1
InChIInChI=1S/C11H10FN3O2/c1-6-2-3-15(14-6)10-4-7(11(16)17)9(13)5-8(10)12/h2-5H,13H2,1H3,(H,16,17)
InChIKeyVSVCROJTZTUCKP-UHFFFAOYSA-N
XLogP1.60
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid (CID 55078880) is 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid is Cc1ccn(-c2cc(C(=O)O)c(N)cc2F)n1.
What is the InChIKey of 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid?
The InChIKey is VSVCROJTZTUCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-6-2-3-15(14-6)10-4-7(11(16)17)9(13)5-8(10)12/h2-5H,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid?
2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 55078880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).