5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid

C11H11N3O3 — CID 115069637

IUPAC5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1Cc1ccccc1O
InChIInChI=1S/C11H11N3O3/c12-10-8(11(16)17)5-13-14(10)6-7-3-1-2-4-9(7)15/h1-5,15H,6,12H2,(H,16,17)
InChIKeyUSHICLCIOYPQHS-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.92
Rot. Bonds3

About 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid

5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 115069637) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID115069637
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1Cc1ccccc1O
InChIInChI=1S/C11H11N3O3/c12-10-8(11(16)17)5-13-14(10)6-7-3-1-2-4-9(7)15/h1-5,15H,6,12H2,(H,16,17)
InChIKeyUSHICLCIOYPQHS-UHFFFAOYSA-N
XLogP0.92
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid (CID 115069637) is 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1Cc1ccccc1O.
What is the InChIKey of 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is USHICLCIOYPQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-10-8(11(16)17)5-13-14(10)6-7-3-1-2-4-9(7)15/h1-5,15H,6,12H2,(H,16,17).
What are the key properties of 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid?
5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-hydroxyphenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 115069637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).