6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid

C10H14F2N2O2 — CID 43447060

IUPAC6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid
SMILESCn1cc(C(F)(F)CCCCC(=O)O)cn1
InChIInChI=1S/C10H14F2N2O2/c1-14-7-8(6-13-14)10(11,12)5-3-2-4-9(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyCBKOYOITGVLNIW-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.16
Rot. Bonds6

About 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid

6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid (PubChem CID 43447060) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid
PubChem CID43447060
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid
SMILESCn1cc(C(F)(F)CCCCC(=O)O)cn1
InChIInChI=1S/C10H14F2N2O2/c1-14-7-8(6-13-14)10(11,12)5-3-2-4-9(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyCBKOYOITGVLNIW-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.16
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 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid?
The IUPAC name of 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid (CID 43447060) is 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid.
What is the SMILES notation for 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid?
The canonical SMILES for 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid is Cn1cc(C(F)(F)CCCCC(=O)O)cn1.
What is the InChIKey of 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid?
The InChIKey is CBKOYOITGVLNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c1-14-7-8(6-13-14)10(11,12)5-3-2-4-9(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid?
6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid has a molecular weight of 232.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid is sourced from PubChem (CID 43447060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).