1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol

C12H11F4N3O2 — CID 162760091

IUPAC1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
SMILESOCc1cc(-c2ccc(F)cn2)nn1CC(O)C(F)(F)F
InChIInChI=1S/C12H11F4N3O2/c13-7-1-2-9(17-4-7)10-3-8(6-20)19(18-10)5-11(21)12(14,15)16/h1-4,11,20-21H,5-6H2
InChIKeyBEHWQPWAOYCVLA-UHFFFAOYSA-N
MW305.23 g/mol
LogP1.50
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol

1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 162760091) has the molecular formula C12H11F4N3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
PubChem CID162760091
Molecular FormulaC12H11F4N3O2
Molecular Weight305.23 g/mol
Exact Mass305.08
IUPAC Name1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol
SMILESOCc1cc(-c2ccc(F)cn2)nn1CC(O)C(F)(F)F
InChIInChI=1S/C12H11F4N3O2/c13-7-1-2-9(17-4-7)10-3-8(6-20)19(18-10)5-11(21)12(14,15)16/h1-4,11,20-21H,5-6H2
InChIKeyBEHWQPWAOYCVLA-UHFFFAOYSA-N
XLogP1.50
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol (CID 162760091) is 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol is OCc1cc(-c2ccc(F)cn2)nn1CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is BEHWQPWAOYCVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O2/c13-7-1-2-9(17-4-7)10-3-8(6-20)19(18-10)5-11(21)12(14,15)16/h1-4,11,20-21H,5-6H2.
What are the key properties of 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 305.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 162760091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).