2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol

C10H16F2N2O2 — CID 131955133

IUPAC2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol
SMILESCCC(CC)n1cc(C(O)(O)C(F)F)cn1
InChIInChI=1S/C10H16F2N2O2/c1-3-8(4-2)14-6-7(5-13-14)10(15,16)9(11)12/h5-6,8-9,15-16H,3-4H2,1-2H3
InChIKeyCXRFTMBBQPEGFB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.65
Rot. Bonds5

About 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol

2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol (PubChem CID 131955133) has the molecular formula C10H16F2N2O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol.

Molecular Properties

Compound Name2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol
PubChem CID131955133
Molecular FormulaC10H16F2N2O2
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol
SMILESCCC(CC)n1cc(C(O)(O)C(F)F)cn1
InChIInChI=1S/C10H16F2N2O2/c1-3-8(4-2)14-6-7(5-13-14)10(15,16)9(11)12/h5-6,8-9,15-16H,3-4H2,1-2H3
InChIKeyCXRFTMBBQPEGFB-UHFFFAOYSA-N
XLogP1.65
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol?
The IUPAC name of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol (CID 131955133) is 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol.
What is the SMILES notation for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol?
The canonical SMILES for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol is CCC(CC)n1cc(C(O)(O)C(F)F)cn1.
What is the InChIKey of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol?
The InChIKey is CXRFTMBBQPEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O2/c1-3-8(4-2)14-6-7(5-13-14)10(15,16)9(11)12/h5-6,8-9,15-16H,3-4H2,1-2H3.
What are the key properties of 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol?
2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol has a molecular weight of 234.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethane-1,1-diol is sourced from PubChem (CID 131955133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).