5-chloro-1,3-dimethylpyrazole-4-carboxylic acid

C6H7ClN2O2 — CID 2779652

IUPAC5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)O
InChIInChI=1S/C6H7ClN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyRRWQERXMLIEDKJ-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.08
Rot. Bonds1

About 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid

5-chloro-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 2779652) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID2779652
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)O
InChIInChI=1S/C6H7ClN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11)
InChIKeyRRWQERXMLIEDKJ-UHFFFAOYSA-N
XLogP1.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid (CID 2779652) is 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is RRWQERXMLIEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11).
What are the key properties of 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid?
5-chloro-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 174.59 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2779652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).