3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole

C14H18F3N3O — CID 142772597

IUPAC3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole
SMILESCc1cnn(C(CCCCc2cc(C)no2)C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O/c1-10-8-18-20(9-10)13(14(15,16)17)6-4-3-5-12-7-11(2)19-21-12/h7-9,13H,3-6H2,1-2H3
InChIKeyFCXWZFGVPRQVOE-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.00
Rot. Bonds6

About 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole

3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole (PubChem CID 142772597) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole
PubChem CID142772597
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole
SMILESCc1cnn(C(CCCCc2cc(C)no2)C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O/c1-10-8-18-20(9-10)13(14(15,16)17)6-4-3-5-12-7-11(2)19-21-12/h7-9,13H,3-6H2,1-2H3
InChIKeyFCXWZFGVPRQVOE-UHFFFAOYSA-N
XLogP4.00
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.00
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-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole (CID 142772597) is 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole is Cc1cnn(C(CCCCc2cc(C)no2)C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole?
The InChIKey is FCXWZFGVPRQVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-10-8-18-20(9-10)13(14(15,16)17)6-4-3-5-12-7-11(2)19-21-12/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole?
3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole has a molecular weight of 301.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6,6,6-trifluoro-5-(4-methylpyrazol-1-yl)hexyl]-1,2-oxazole is sourced from PubChem (CID 142772597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).