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

C15H25FN2O2 — CID 68852172

IUPAC4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C15H25FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(16)14(15(19)20)18-17-12/h2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyUYYNCRZWDMHSMC-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.32
Rot. Bonds11

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

4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid (PubChem CID 68852172) has the molecular formula C15H25FN2O2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid
PubChem CID68852172
Molecular FormulaC15H25FN2O2
Molecular Weight284.38 g/mol
Exact Mass284.19
IUPAC Name4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCCCCc1[nH]nc(C(=O)O)c1F
InChIInChI=1S/C15H25FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(16)14(15(19)20)18-17-12/h2-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyUYYNCRZWDMHSMC-UHFFFAOYSA-N
XLogP4.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.32
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-undecyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid (CID 68852172) is 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid is CCCCCCCCCCCc1[nH]nc(C(=O)O)c1F.
What is the InChIKey of 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is UYYNCRZWDMHSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(16)14(15(19)20)18-17-12/h2-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid?
4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 68852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).