2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid

C11H11N3O3 — CID 1301821

IUPAC2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1
InChIInChI=1S/C11H11N3O3/c1-6-4-10(15)14(13-6)7-2-3-8(11(16)17)9(12)5-7/h2-3,5H,4,12H2,1H3,(H,16,17)
InChIKeySBMYEIMIYRGZDX-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.08
Rot. Bonds2

About 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid

2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (PubChem CID 1301821) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
PubChem CID1301821
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1
InChIInChI=1S/C11H11N3O3/c1-6-4-10(15)14(13-6)7-2-3-8(11(16)17)9(12)5-7/h2-3,5H,4,12H2,1H3,(H,16,17)
InChIKeySBMYEIMIYRGZDX-UHFFFAOYSA-N
XLogP1.08
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.08
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-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid (CID 1301821) is 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1.
What is the InChIKey of 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
The InChIKey is SBMYEIMIYRGZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-6-4-10(15)14(13-6)7-2-3-8(11(16)17)9(12)5-7/h2-3,5H,4,12H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid?
2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid has a molecular weight of 233.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 1301821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).