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

C21H23F6N5O — CID 126726187

IUPAC4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)COc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H23F6N5O/c1-3-5-6-12(4-2)11-33-13-7-14(16-9-18(31-29-16)20(22,23)24)28-15(8-13)17-10-19(32-30-17)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBSLGVVUTAKPCPT-UHFFFAOYSA-N
MW475.44 g/mol
LogP6.49
Rot. Bonds9

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

4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126726187) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126726187
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC Name4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)COc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C21H23F6N5O/c1-3-5-6-12(4-2)11-33-13-7-14(16-9-18(31-29-16)20(22,23)24)28-15(8-13)17-10-19(32-30-17)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyBSLGVVUTAKPCPT-UHFFFAOYSA-N
XLogP6.49
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126726187) is 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCC(CC)COc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is BSLGVVUTAKPCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N5O/c1-3-5-6-12(4-2)11-33-13-7-14(16-9-18(31-29-16)20(22,23)24)28-15(8-13)17-10-19(32-30-17)21(25,26)27/h7-10,12H,3-6,11H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 475.44 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126726187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).