1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole

C8H11F3N2O — CID 115695084

IUPAC1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole
SMILESCOCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3
InChIKeyNUBZIKSAOKXVIQ-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole

1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 115695084) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole
PubChem CID115695084
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole
SMILESCOCCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2O/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3
InChIKeyNUBZIKSAOKXVIQ-UHFFFAOYSA-N
XLogP1.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.94
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-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole (CID 115695084) is 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole is COCCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is NUBZIKSAOKXVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-14-6-2-4-13-5-3-7(12-13)8(9,10)11/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole?
1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 208.18 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115695084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).