1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole

C9H13F3N2O — CID 134606108

IUPAC1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole
SMILESCn1ccc(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-8(2,9(10,11)12)6-15-7-4-5-14(3)13-7/h4-5H,6H2,1-3H3
InChIKeyOSBZBMWBTQRWTL-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.39
Rot. Bonds3

About 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole

1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole (PubChem CID 134606108) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole.

Molecular Properties

Compound Name1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole
PubChem CID134606108
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole
SMILESCn1ccc(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-8(2,9(10,11)12)6-15-7-4-5-14(3)13-7/h4-5H,6H2,1-3H3
InChIKeyOSBZBMWBTQRWTL-UHFFFAOYSA-N
XLogP2.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole?
The IUPAC name of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole (CID 134606108) is 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole.
What is the SMILES notation for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole?
The canonical SMILES for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole is Cn1ccc(OCC(C)(C)C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole?
The InChIKey is OSBZBMWBTQRWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(2,9(10,11)12)6-15-7-4-5-14(3)13-7/h4-5H,6H2,1-3H3.
What are the key properties of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole?
1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole is sourced from PubChem (CID 134606108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).