1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid

C11H11N3O2 — CID 69299504

IUPAC1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(N)cc(-n2cc(C(=O)O)cn2)c1
InChIInChI=1S/C11H11N3O2/c1-7-2-9(12)4-10(3-7)14-6-8(5-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyZIHSQHMMQHTSHO-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.46
Rot. Bonds2

About 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid

1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 69299504) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID69299504
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(N)cc(-n2cc(C(=O)O)cn2)c1
InChIInChI=1S/C11H11N3O2/c1-7-2-9(12)4-10(3-7)14-6-8(5-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16)
InChIKeyZIHSQHMMQHTSHO-UHFFFAOYSA-N
XLogP1.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.46
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 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid (CID 69299504) is 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid is Cc1cc(N)cc(-n2cc(C(=O)O)cn2)c1.
What is the InChIKey of 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is ZIHSQHMMQHTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-2-9(12)4-10(3-7)14-6-8(5-13-14)11(15)16/h2-6H,12H2,1H3,(H,15,16).
What are the key properties of 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid?
1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 69299504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).