4-ethyl-1-pentylpyrazole-3-carboxylic acid

C11H18N2O2 — CID 126743986

IUPAC4-ethyl-1-pentylpyrazole-3-carboxylic acid
SMILESCCCCCn1cc(CC)c(C(=O)O)n1
InChIInChI=1S/C11H18N2O2/c1-3-5-6-7-13-8-9(4-2)10(12-13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyGZBKBMWOTAPZGC-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.33
Rot. Bonds6

About 4-ethyl-1-pentylpyrazole-3-carboxylic acid

4-ethyl-1-pentylpyrazole-3-carboxylic acid (PubChem CID 126743986) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-ethyl-1-pentylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-pentylpyrazole-3-carboxylic acid
PubChem CID126743986
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-ethyl-1-pentylpyrazole-3-carboxylic acid
SMILESCCCCCn1cc(CC)c(C(=O)O)n1
InChIInChI=1S/C11H18N2O2/c1-3-5-6-7-13-8-9(4-2)10(12-13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyGZBKBMWOTAPZGC-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-pentylpyrazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-pentylpyrazole-3-carboxylic acid (CID 126743986) is 4-ethyl-1-pentylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-pentylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-pentylpyrazole-3-carboxylic acid is CCCCCn1cc(CC)c(C(=O)O)n1.
What is the InChIKey of 4-ethyl-1-pentylpyrazole-3-carboxylic acid?
The InChIKey is GZBKBMWOTAPZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-5-6-7-13-8-9(4-2)10(12-13)11(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-1-pentylpyrazole-3-carboxylic acid?
4-ethyl-1-pentylpyrazole-3-carboxylic acid has a molecular weight of 210.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-pentylpyrazole-3-carboxylic acid is sourced from PubChem (CID 126743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).