1-tert-butyl-5-ethylpyrazole-4-carboxylic acid

C10H16N2O2 — CID 39869100

IUPAC1-tert-butyl-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-8-7(9(13)14)6-11-12(8)10(2,3)4/h6H,5H2,1-4H3,(H,13,14)
InChIKeyNVUFDOWITAILGS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.90
Rot. Bonds2

About 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid

1-tert-butyl-5-ethylpyrazole-4-carboxylic acid (PubChem CID 39869100) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-ethylpyrazole-4-carboxylic acid
PubChem CID39869100
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-tert-butyl-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C10H16N2O2/c1-5-8-7(9(13)14)6-11-12(8)10(2,3)4/h6H,5H2,1-4H3,(H,13,14)
InChIKeyNVUFDOWITAILGS-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid (CID 39869100) is 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid is CCc1c(C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid?
The InChIKey is NVUFDOWITAILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-8-7(9(13)14)6-11-12(8)10(2,3)4/h6H,5H2,1-4H3,(H,13,14).
What are the key properties of 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid?
1-tert-butyl-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 39869100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).