4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole

C15H15F3N2O — CID 89128610

IUPAC4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(CC)COc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H15F3N2O/c1-3-11(2)10-21-14-8-19-20(9-14)13-6-4-5-12(7-13)15(16,17)18/h4-9H,2-3,10H2,1H3
InChIKeyBPSLBIVBZVZVKH-UHFFFAOYSA-N
MW296.29 g/mol
LogP4.24
Rot. Bonds5

About 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole

4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 89128610) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID89128610
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(CC)COc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H15F3N2O/c1-3-11(2)10-21-14-8-19-20(9-14)13-6-4-5-12(7-13)15(16,17)18/h4-9H,2-3,10H2,1H3
InChIKeyBPSLBIVBZVZVKH-UHFFFAOYSA-N
XLogP4.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 89128610) is 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole is C=C(CC)COc1cnn(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is BPSLBIVBZVZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-3-11(2)10-21-14-8-19-20(9-14)13-6-4-5-12(7-13)15(16,17)18/h4-9H,2-3,10H2,1H3.
What are the key properties of 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole?
4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 296.29 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidenebutoxy)-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 89128610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).