1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole

C16H23F3N4 — CID 134331601

IUPAC1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)c1cc(C(F)(F)F)nn1-c1cn(C)cn1
InChIInChI=1S/C16H23F3N4/c1-4-5-6-7-8-12(2)13-9-14(16(17,18)19)21-23(13)15-10-22(3)11-20-15/h9-12H,4-8H2,1-3H3
InChIKeyBDSYAMADILCGDP-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.70
Rot. Bonds7

About 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole

1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 134331601) has the molecular formula C16H23F3N4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID134331601
Molecular FormulaC16H23F3N4
Molecular Weight328.38 g/mol
Exact Mass328.19
IUPAC Name1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCC(C)c1cc(C(F)(F)F)nn1-c1cn(C)cn1
InChIInChI=1S/C16H23F3N4/c1-4-5-6-7-8-12(2)13-9-14(16(17,18)19)21-23(13)15-10-22(3)11-20-15/h9-12H,4-8H2,1-3H3
InChIKeyBDSYAMADILCGDP-UHFFFAOYSA-N
XLogP4.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.70
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 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole (CID 134331601) is 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole is CCCCCCC(C)c1cc(C(F)(F)F)nn1-c1cn(C)cn1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is BDSYAMADILCGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4/c1-4-5-6-7-8-12(2)13-9-14(16(17,18)19)21-23(13)15-10-22(3)11-20-15/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole?
1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 328.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)-5-octan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 134331601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).