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

C7H9ClN2O2 — CID 54595583

IUPAC5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyPCQXUQOQZIPAGE-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.56
Rot. Bonds2

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

5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid (PubChem CID 54595583) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid
PubChem CID54595583
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1Cl
InChIInChI=1S/C7H9ClN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyPCQXUQOQZIPAGE-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid (CID 54595583) is 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid is CCn1nc(C)c(C(=O)O)c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid?
The InChIKey is PCQXUQOQZIPAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12).
What are the key properties of 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid?
5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid has a molecular weight of 188.61 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 54595583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).