(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol

C10H16F2N2O — CID 137349022

IUPAC(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol
SMILESCCC(CC)n1cc([C@H](O)C(F)F)cn1
InChIInChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyLKTXIVWHOJXFEW-VIFPVBQESA-N
MW218.25 g/mol
LogP2.54
Rot. Bonds5

About (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol

(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol (PubChem CID 137349022) has the molecular formula C10H16F2N2O and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol
PubChem CID137349022
Molecular FormulaC10H16F2N2O
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol
SMILESCCC(CC)n1cc([C@H](O)C(F)F)cn1
InChIInChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyLKTXIVWHOJXFEW-VIFPVBQESA-N
XLogP2.54
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol?
The IUPAC name of (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol (CID 137349022) is (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol?
The canonical SMILES for (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol is CCC(CC)n1cc([C@H](O)C(F)F)cn1.
What is the InChIKey of (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol?
The InChIKey is LKTXIVWHOJXFEW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol?
(1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol has a molecular weight of 218.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanol is sourced from PubChem (CID 137349022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).