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

C7H9F3N2O2 — CID 106706445

IUPAC1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole
SMILESCn1cc(OCOCC(F)(F)F)cn1
InChIInChI=1S/C7H9F3N2O2/c1-12-3-6(2-11-12)14-5-13-4-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyNBGZYVSAAGUCCA-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.34
Rot. Bonds4

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

1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole (PubChem CID 106706445) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole
PubChem CID106706445
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Name1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole
SMILESCn1cc(OCOCC(F)(F)F)cn1
InChIInChI=1S/C7H9F3N2O2/c1-12-3-6(2-11-12)14-5-13-4-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyNBGZYVSAAGUCCA-UHFFFAOYSA-N
XLogP1.34
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole (CID 106706445) is 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole is Cn1cc(OCOCC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole?
The InChIKey is NBGZYVSAAGUCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-12-3-6(2-11-12)14-5-13-4-7(8,9)10/h2-3H,4-5H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole?
1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole has a molecular weight of 210.15 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethoxymethoxy)pyrazole is sourced from PubChem (CID 106706445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).