4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid

C11H18N2O2 — CID 126743984

IUPAC4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid
SMILESCCc1cn(C(CC)CC)nc1C(=O)O
InChIInChI=1S/C11H18N2O2/c1-4-8-7-13(9(5-2)6-3)12-10(8)11(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyZJODDCLNFZJBJA-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.50
Rot. Bonds5

About 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid

4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid (PubChem CID 126743984) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid
PubChem CID126743984
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid
SMILESCCc1cn(C(CC)CC)nc1C(=O)O
InChIInChI=1S/C11H18N2O2/c1-4-8-7-13(9(5-2)6-3)12-10(8)11(14)15/h7,9H,4-6H2,1-3H3,(H,14,15)
InChIKeyZJODDCLNFZJBJA-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid (CID 126743984) is 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid is CCc1cn(C(CC)CC)nc1C(=O)O.
What is the InChIKey of 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid?
The InChIKey is ZJODDCLNFZJBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-8-7-13(9(5-2)6-3)12-10(8)11(14)15/h7,9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid?
4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-pentan-3-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 126743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).