3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole

C9H13F3N2O — CID 122170487

IUPAC3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)OCc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7(2)15-5-8-3-4-14(13-8)6-9(10,11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyZEVBFAURPSOYHN-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.37
Rot. Bonds4

About 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole

3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 122170487) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID122170487
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)OCc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7(2)15-5-8-3-4-14(13-8)6-9(10,11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyZEVBFAURPSOYHN-UHFFFAOYSA-N
XLogP2.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 122170487) is 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)OCc1ccn(CC(F)(F)F)n1.
What is the InChIKey of 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ZEVBFAURPSOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7(2)15-5-8-3-4-14(13-8)6-9(10,11)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole?
3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 122170487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).