5-benzyl-1-methylpyrazole-4-carboxylic acid

C12H12N2O2 — CID 14003900

IUPAC5-benzyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-14-11(10(8-13-14)12(15)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyXMXARGHDAOOJOB-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.71
Rot. Bonds3

About 5-benzyl-1-methylpyrazole-4-carboxylic acid

5-benzyl-1-methylpyrazole-4-carboxylic acid (PubChem CID 14003900) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-benzyl-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-methylpyrazole-4-carboxylic acid
PubChem CID14003900
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-benzyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-14-11(10(8-13-14)12(15)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyXMXARGHDAOOJOB-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-methylpyrazole-4-carboxylic acid (CID 14003900) is 5-benzyl-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XMXARGHDAOOJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14-11(10(8-13-14)12(15)16)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 5-benzyl-1-methylpyrazole-4-carboxylic acid?
5-benzyl-1-methylpyrazole-4-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 14003900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).