1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid

C12H11ClN2O2 — CID 2393574

IUPAC1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCVLDMRYLTARUHO-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.59
Rot. Bonds3

About 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid

1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid (PubChem CID 2393574) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
PubChem CID2393574
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyCVLDMRYLTARUHO-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid (CID 2393574) is 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O.
What is the InChIKey of 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
The InChIKey is CVLDMRYLTARUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid?
1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid has a molecular weight of 250.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2393574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).