1-benzyl-4-chloropyrazole-3-carboxylic acid

C11H9ClN2O2 — CID 155290934

IUPAC1-benzyl-4-chloropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
InChIKeyGEEQNQYUIICVSC-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.28
Rot. Bonds3

About 1-benzyl-4-chloropyrazole-3-carboxylic acid

1-benzyl-4-chloropyrazole-3-carboxylic acid (PubChem CID 155290934) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-benzyl-4-chloropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-chloropyrazole-3-carboxylic acid
PubChem CID155290934
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name1-benzyl-4-chloropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
InChIKeyGEEQNQYUIICVSC-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloropyrazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-chloropyrazole-3-carboxylic acid (CID 155290934) is 1-benzyl-4-chloropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-chloropyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-chloropyrazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-benzyl-4-chloropyrazole-3-carboxylic acid?
The InChIKey is GEEQNQYUIICVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-9-7-14(13-10(9)11(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16).
What are the key properties of 1-benzyl-4-chloropyrazole-3-carboxylic acid?
1-benzyl-4-chloropyrazole-3-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloropyrazole-3-carboxylic acid is sourced from PubChem (CID 155290934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).