3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid

C16H22N2O2 — CID 61264925

IUPAC3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N2O2/c1-2-18-9-13(15(19)20)14(17-18)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyQOLMRSPHINOYLD-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.07
Rot. Bonds3

About 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid

3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid (PubChem CID 61264925) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid
PubChem CID61264925
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H22N2O2/c1-2-18-9-13(15(19)20)14(17-18)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyQOLMRSPHINOYLD-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid (CID 61264925) is 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is QOLMRSPHINOYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-18-9-13(15(19)20)14(17-18)16-6-10-3-11(7-16)5-12(4-10)8-16/h9-12H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid?
3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61264925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).