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

C5H5ClN2O2 — CID 2735774

IUPAC5-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cl
InChIInChI=1S/C5H5ClN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeySDYOVMHXYNKROV-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.77
Rot. Bonds1

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

5-chloro-1-methylpyrazole-4-carboxylic acid (PubChem CID 2735774) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is 5-chloro-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methylpyrazole-4-carboxylic acid
PubChem CID2735774
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name5-chloro-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1Cl
InChIInChI=1S/C5H5ClN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeySDYOVMHXYNKROV-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-methylpyrazole-4-carboxylic acid (CID 2735774) is 5-chloro-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-methylpyrazole-4-carboxylic acid?
The InChIKey is SDYOVMHXYNKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10).
What are the key properties of 5-chloro-1-methylpyrazole-4-carboxylic acid?
5-chloro-1-methylpyrazole-4-carboxylic acid has a molecular weight of 160.56 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2735774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).