3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol

C8H11F3N2O — CID 62962426

IUPAC3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCn1cc(CC(O)C(F)(F)F)cn1
InChIInChI=1S/C8H11F3N2O/c1-2-13-5-6(4-12-13)3-7(14)8(9,10)11/h4-5,7,14H,2-3H2,1H3
InChIKeyXJJNZXLPTCWHPZ-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.37
Rot. Bonds3

About 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol

3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 62962426) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID62962426
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESCCn1cc(CC(O)C(F)(F)F)cn1
InChIInChI=1S/C8H11F3N2O/c1-2-13-5-6(4-12-13)3-7(14)8(9,10)11/h4-5,7,14H,2-3H2,1H3
InChIKeyXJJNZXLPTCWHPZ-UHFFFAOYSA-N
XLogP1.37
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol (CID 62962426) is 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol is CCn1cc(CC(O)C(F)(F)F)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is XJJNZXLPTCWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-2-13-5-6(4-12-13)3-7(14)8(9,10)11/h4-5,7,14H,2-3H2,1H3.
What are the key properties of 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol?
3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 208.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 62962426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).