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

C8H12N2O2 — CID 89432142

IUPAC1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-4-10-6(3)5(2)7(9-10)8(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyCFFJAKXCEFCZFP-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.22
Rot. Bonds2

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

1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid (PubChem CID 89432142) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
PubChem CID89432142
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C)c1C
InChIInChI=1S/C8H12N2O2/c1-4-10-6(3)5(2)7(9-10)8(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyCFFJAKXCEFCZFP-UHFFFAOYSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid (CID 89432142) is 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(C)c1C.
What is the InChIKey of 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid?
The InChIKey is CFFJAKXCEFCZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4-10-6(3)5(2)7(9-10)8(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid?
1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 89432142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).