1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole

C6H7F3N2O — CID 102120427

IUPAC1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole
SMILESCn1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C6H7F3N2O/c1-11-3-5(2-10-11)12-4-6(7,8)9/h2-3H,4H2,1H3
InChIKeySZVHNKRVLWXLDJ-UHFFFAOYSA-N
MW180.13 g/mol
LogP1.36
Rot. Bonds2

About 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole

1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 102120427) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID102120427
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole
SMILESCn1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C6H7F3N2O/c1-11-3-5(2-10-11)12-4-6(7,8)9/h2-3H,4H2,1H3
InChIKeySZVHNKRVLWXLDJ-UHFFFAOYSA-N
XLogP1.36
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole (CID 102120427) is 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole is Cn1cc(OCC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is SZVHNKRVLWXLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-11-3-5(2-10-11)12-4-6(7,8)9/h2-3H,4H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole?
1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 180.13 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 102120427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).