3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole

C13H13F3N2O3 — CID 130222893

IUPAC3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCOCCOc1ccn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2O3/c1-19-8-9-20-12-6-7-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-7H,8-9H2,1H3
InChIKeyCTKWWFYPUDZYHZ-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.80
Rot. Bonds6

About 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole

3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 130222893) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID130222893
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCOCCOc1ccn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2O3/c1-19-8-9-20-12-6-7-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-7H,8-9H2,1H3
InChIKeyCTKWWFYPUDZYHZ-UHFFFAOYSA-N
XLogP2.80
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole (CID 130222893) is 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole is COCCOc1ccn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is CTKWWFYPUDZYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-19-8-9-20-12-6-7-18(17-12)10-2-4-11(5-3-10)21-13(14,15)16/h2-7H,8-9H2,1H3.
What are the key properties of 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole?
3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 302.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 130222893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).