2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol

C9H13F3N2O — CID 165633094

IUPAC2,2-dimethyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESCC(C)(CC1=C(NN=C1)C(F)(F)F)CO
InChIInChI=1S/C9H13F3N2O/c1-8(2,5-15)3-6-4-13-14-7(6)9(10,11)12/h4,15H,3,5H2,1-2H3,(H,13,14)
InChIKeyJLLPUSDNSWDBIF-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.90
Rot. Bonds3

About 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol

2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol (PubChem CID 165633094) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
PubChem CID165633094
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2,2-dimethyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
SMILESCC(C)(CC1=C(NN=C1)C(F)(F)F)CO
InChIInChI=1S/C9H13F3N2O/c1-8(2,5-15)3-6-4-13-14-7(6)9(10,11)12/h4,15H,3,5H2,1-2H3,(H,13,14)
InChIKeyJLLPUSDNSWDBIF-UHFFFAOYSA-N
XLogP1.90
TPSA48.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity218

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol (CID 165633094) is 2,2-dimethyl-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol is CC(C)(CC1=C(NN=C1)C(F)(F)F)CO.
What is the InChIKey of 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol?
The InChIKey is JLLPUSDNSWDBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(2,5-15)3-6-4-13-14-7(6)9(10,11)12/h4,15H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol?
2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol has a molecular weight of 222.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol is sourced from PubChem (CID 165633094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).