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

C13H21FN2O2 — CID 68851725

IUPAC4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C13H21FN2O2/c1-2-3-4-5-6-7-8-9-10-11(14)12(13(17)18)16-15-10/h2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLXLSYFVROJCNOV-UHFFFAOYSA-N
MW256.32 g/mol
LogP3.54
Rot. Bonds9

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

4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid (PubChem CID 68851725) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
PubChem CID68851725
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C13H21FN2O2/c1-2-3-4-5-6-7-8-9-10-11(14)12(13(17)18)16-15-10/h2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLXLSYFVROJCNOV-UHFFFAOYSA-N
XLogP3.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.54
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-nonyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid (CID 68851725) is 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid is CCCCCCCCCc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is LXLSYFVROJCNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-2-3-4-5-6-7-8-9-10-11(14)12(13(17)18)16-15-10/h2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68851725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).