2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine

C25H30F3N3O — CID 176921168

IUPAC2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
SMILESCCCC(CCCCCc1ccccn1)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C25H30F3N3O/c1-3-9-20(10-5-4-6-11-21-12-7-8-17-29-21)24-18-19(2)31(30-24)22-13-15-23(16-14-22)32-25(26,27)28/h7-8,12-18,20H,3-6,9-11H2,1-2H3
InChIKeyNDQMQCHUYIHMQW-UHFFFAOYSA-N
MW445.53 g/mol
LogP7.16
Rot. Bonds11

About 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine

2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine (PubChem CID 176921168) has the molecular formula C25H30F3N3O and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine.

Molecular Properties

Compound Name2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
PubChem CID176921168
Molecular FormulaC25H30F3N3O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
SMILESCCCC(CCCCCc1ccccn1)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C25H30F3N3O/c1-3-9-20(10-5-4-6-11-21-12-7-8-17-29-21)24-18-19(2)31(30-24)22-13-15-23(16-14-22)32-25(26,27)28/h7-8,12-18,20H,3-6,9-11H2,1-2H3
InChIKeyNDQMQCHUYIHMQW-UHFFFAOYSA-N
XLogP7.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 57.16
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 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine?
The IUPAC name of 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine (CID 176921168) is 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine.
What is the SMILES notation for 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine?
The canonical SMILES for 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine is CCCC(CCCCCc1ccccn1)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine?
The InChIKey is NDQMQCHUYIHMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O/c1-3-9-20(10-5-4-6-11-21-12-7-8-17-29-21)24-18-19(2)31(30-24)22-13-15-23(16-14-22)32-25(26,27)28/h7-8,12-18,20H,3-6,9-11H2,1-2H3.
What are the key properties of 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine?
2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine has a molecular weight of 445.53 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine is sourced from PubChem (CID 176921168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).