1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole

C9H13F3N2O — CID 122171870

IUPAC1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCn1ccc(COCCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-2-14-5-3-8(13-14)7-15-6-4-9(10,11)12/h3,5H,2,4,6-7H2,1H3
InChIKeyBKPBXHGUPMKADF-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.37
Rot. Bonds5

About 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole

1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole (PubChem CID 122171870) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
PubChem CID122171870
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCn1ccc(COCCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-2-14-5-3-8(13-14)7-15-6-4-9(10,11)12/h3,5H,2,4,6-7H2,1H3
InChIKeyBKPBXHGUPMKADF-UHFFFAOYSA-N
XLogP2.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The IUPAC name of 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole (CID 122171870) is 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole.
What is the SMILES notation for 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The canonical SMILES for 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole is CCn1ccc(COCCC(F)(F)F)n1.
What is the InChIKey of 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The InChIKey is BKPBXHGUPMKADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-14-5-3-8(13-14)7-15-6-4-9(10,11)12/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole is sourced from PubChem (CID 122171870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).