4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine

C15H13F6N3O2 — CID 12010268

IUPAC4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine
SMILESCc1cc(O/C=C/CC(F)(F)F)nc(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C15H13F6N3O2/c1-9-6-11(25-5-3-4-14(16,17)18)22-12(7-9)26-13-8-10(15(19,20)21)23-24(13)2/h3,5-8H,4H2,1-2H3/b5-3+
InChIKeySKKBHGLKFPTYHI-HWKANZROSA-N
MW381.28 g/mol
LogP4.78
Rot. Bonds5

About 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine

4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine (PubChem CID 12010268) has the molecular formula C15H13F6N3O2 and a molecular weight of 381.28 g/mol. Its IUPAC name is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine.

Molecular Properties

Compound Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine
PubChem CID12010268
Molecular FormulaC15H13F6N3O2
Molecular Weight381.28 g/mol
Exact Mass381.09
IUPAC Name4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine
SMILESCc1cc(O/C=C/CC(F)(F)F)nc(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C15H13F6N3O2/c1-9-6-11(25-5-3-4-14(16,17)18)22-12(7-9)26-13-8-10(15(19,20)21)23-24(13)2/h3,5-8H,4H2,1-2H3/b5-3+
InChIKeySKKBHGLKFPTYHI-HWKANZROSA-N
XLogP4.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine?
The IUPAC name of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine (CID 12010268) is 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine.
What is the SMILES notation for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine?
The canonical SMILES for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine is Cc1cc(O/C=C/CC(F)(F)F)nc(Oc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine?
The InChIKey is SKKBHGLKFPTYHI-HWKANZROSA-N. The full InChI is InChI=1S/C15H13F6N3O2/c1-9-6-11(25-5-3-4-14(16,17)18)22-12(7-9)26-13-8-10(15(19,20)21)23-24(13)2/h3,5-8H,4H2,1-2H3/b5-3+.
What are the key properties of 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine?
4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine has a molecular weight of 381.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-6-[(E)-4,4,4-trifluorobut-1-enoxy]pyridine is sourced from PubChem (CID 12010268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).