5-amino-1-benzylpyrazole-4-carboxylic acid

C11H11N3O2 — CID 4739107

IUPAC5-amino-1-benzylpyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,15,16)
InChIKeyDYYNEZNBGKLOQT-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.21
Rot. Bonds3

About 5-amino-1-benzylpyrazole-4-carboxylic acid

5-amino-1-benzylpyrazole-4-carboxylic acid (PubChem CID 4739107) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-amino-1-benzylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-benzylpyrazole-4-carboxylic acid
PubChem CID4739107
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-amino-1-benzylpyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1Cc1ccccc1
InChIInChI=1S/C11H11N3O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,15,16)
InChIKeyDYYNEZNBGKLOQT-UHFFFAOYSA-N
XLogP1.21
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzylpyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-benzylpyrazole-4-carboxylic acid (CID 4739107) is 5-amino-1-benzylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-benzylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-benzylpyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzylpyrazole-4-carboxylic acid?
The InChIKey is DYYNEZNBGKLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-10-9(11(15)16)6-13-14(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,15,16).
What are the key properties of 5-amino-1-benzylpyrazole-4-carboxylic acid?
5-amino-1-benzylpyrazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 4739107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).