3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid

C6H7ClN2O2 — CID 82411328

IUPAC3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(Cl)c1C(=O)O
InChIInChI=1S/C6H7ClN2O2/c1-2-3-4(6(10)11)5(7)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeySIMOVTFGQWYFFT-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.32
Rot. Bonds2

About 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid

3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid (PubChem CID 82411328) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid
PubChem CID82411328
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(Cl)c1C(=O)O
InChIInChI=1S/C6H7ClN2O2/c1-2-3-4(6(10)11)5(7)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeySIMOVTFGQWYFFT-UHFFFAOYSA-N
XLogP1.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid (CID 82411328) is 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid is CCc1[nH]nc(Cl)c1C(=O)O.
What is the InChIKey of 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is SIMOVTFGQWYFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-2-3-4(6(10)11)5(7)9-8-3/h2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid?
3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 174.59 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82411328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).