4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C25H31F6N5O — CID 126726188

IUPAC4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCC(CCCC)CCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C25H31F6N5O/c1-3-5-7-9-16(8-6-4-2)10-11-37-17-12-18(20-14-22(35-33-20)24(26,27)28)32-19(13-17)21-15-23(36-34-21)25(29,30)31/h12-16H,3-11H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFMHZBFWSWXZUHY-UHFFFAOYSA-N
MW531.55 g/mol
LogP8.06
Rot. Bonds13

About 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126726188) has the molecular formula C25H31F6N5O and a molecular weight of 531.55 g/mol. Its IUPAC name is 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126726188
Molecular FormulaC25H31F6N5O
Molecular Weight531.55 g/mol
Exact Mass531.24
IUPAC Name4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCC(CCCC)CCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C25H31F6N5O/c1-3-5-7-9-16(8-6-4-2)10-11-37-17-12-18(20-14-22(35-33-20)24(26,27)28)32-19(13-17)21-15-23(36-34-21)25(29,30)31/h12-16H,3-11H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFMHZBFWSWXZUHY-UHFFFAOYSA-N
XLogP8.06
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 58.06
H-Bond Donors ≤ 52
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 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126726188) is 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCC(CCCC)CCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is FMHZBFWSWXZUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N5O/c1-3-5-7-9-16(8-6-4-2)10-11-37-17-12-18(20-14-22(35-33-20)24(26,27)28)32-19(13-17)21-15-23(36-34-21)25(29,30)31/h12-16H,3-11H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 531.55 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyloctoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126726188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).