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

C18H17F6N5O — CID 126726168

IUPAC4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C18H17F6N5O/c1-2-3-4-5-30-10-6-11(13-8-15(28-26-13)17(19,20)21)25-12(7-10)14-9-16(29-27-14)18(22,23)24/h6-9H,2-5H2,1H3,(H,26,28)(H,27,29)
InChIKeyIIEOHQDSPURIBT-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.47
Rot. Bonds7

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

4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126726168) has the molecular formula C18H17F6N5O and a molecular weight of 433.36 g/mol. Its IUPAC name is 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126726168
Molecular FormulaC18H17F6N5O
Molecular Weight433.36 g/mol
Exact Mass433.13
IUPAC Name4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C18H17F6N5O/c1-2-3-4-5-30-10-6-11(13-8-15(28-26-13)17(19,20)21)25-12(7-10)14-9-16(29-27-14)18(22,23)24/h6-9H,2-5H2,1H3,(H,26,28)(H,27,29)
InChIKeyIIEOHQDSPURIBT-UHFFFAOYSA-N
XLogP5.47
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.47
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-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126726168) is 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCOc1cc(-c2cc(C(F)(F)F)[nH]n2)nc(-c2cc(C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is IIEOHQDSPURIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O/c1-2-3-4-5-30-10-6-11(13-8-15(28-26-13)17(19,20)21)25-12(7-10)14-9-16(29-27-14)18(22,23)24/h6-9H,2-5H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 433.36 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126726168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).