3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole

C21H18F6N2O2 — CID 88970209

IUPAC3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCCCCOc1nn(-c2cccc(C(F)(F)F)c2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c1-2-3-11-30-19-18(14-7-9-17(10-8-14)31-21(25,26)27)13-29(28-19)16-6-4-5-15(12-16)20(22,23)24/h4-10,12-13H,2-3,11H2,1H3
InChIKeyWJKIZDDRYWNYTM-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.64
Rot. Bonds7

About 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole

3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 88970209) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID88970209
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCCCCOc1nn(-c2cccc(C(F)(F)F)c2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H18F6N2O2/c1-2-3-11-30-19-18(14-7-9-17(10-8-14)31-21(25,26)27)13-29(28-19)16-6-4-5-15(12-16)20(22,23)24/h4-10,12-13H,2-3,11H2,1H3
InChIKeyWJKIZDDRYWNYTM-UHFFFAOYSA-N
XLogP6.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 88970209) is 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole is CCCCOc1nn(-c2cccc(C(F)(F)F)c2)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is WJKIZDDRYWNYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-2-3-11-30-19-18(14-7-9-17(10-8-14)31-21(25,26)27)13-29(28-19)16-6-4-5-15(12-16)20(22,23)24/h4-10,12-13H,2-3,11H2,1H3.
What are the key properties of 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole?
3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 444.38 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[4-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 88970209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).