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

C11H17FN2O2 — CID 68850194

IUPAC4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C11H17FN2O2/c1-2-3-4-5-6-7-8-9(12)10(11(15)16)14-13-8/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJZTBMWKOFBLBJF-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.76
Rot. Bonds7

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

4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid (PubChem CID 68850194) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid
PubChem CID68850194
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C11H17FN2O2/c1-2-3-4-5-6-7-8-9(12)10(11(15)16)14-13-8/h2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJZTBMWKOFBLBJF-UHFFFAOYSA-N
XLogP2.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.76
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-heptyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid (CID 68850194) is 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid is CCCCCCCc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is JZTBMWKOFBLBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-2-3-4-5-6-7-8-9(12)10(11(15)16)14-13-8/h2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68850194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).