4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid

C12H19FN2O2 — CID 68851491

IUPAC4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C12H19FN2O2/c1-2-3-4-5-6-7-8-9-10(13)11(12(16)17)15-14-9/h2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYIVPSIZHATUZTA-UHFFFAOYSA-N
MW242.29 g/mol
LogP3.15
Rot. Bonds8

About 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid

4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid (PubChem CID 68851491) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid
PubChem CID68851491
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C12H19FN2O2/c1-2-3-4-5-6-7-8-9-10(13)11(12(16)17)15-14-9/h2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYIVPSIZHATUZTA-UHFFFAOYSA-N
XLogP3.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid (CID 68851491) is 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid is CCCCCCCCc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is YIVPSIZHATUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2/c1-2-3-4-5-6-7-8-9-10(13)11(12(16)17)15-14-9/h2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 242.29 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68851491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).