[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol

C18H15ClF3N3O3 — CID 163673201

IUPAC[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol
SMILESOCOCc1ccnc(-n2nccc2OCc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O3/c19-14-2-1-13(15(8-14)18(20,21)22)10-28-17-4-6-24-25(17)16-7-12(3-5-23-16)9-27-11-26/h1-8,26H,9-11H2
InChIKeyJEJCDUBLVIZJRD-UHFFFAOYSA-N
MW413.78 g/mol
LogP3.98
Rot. Bonds7

About [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol

[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol (PubChem CID 163673201) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol.

Molecular Properties

Compound Name[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol
PubChem CID163673201
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol
SMILESOCOCc1ccnc(-n2nccc2OCc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N3O3/c19-14-2-1-13(15(8-14)18(20,21)22)10-28-17-4-6-24-25(17)16-7-12(3-5-23-16)9-27-11-26/h1-8,26H,9-11H2
InChIKeyJEJCDUBLVIZJRD-UHFFFAOYSA-N
XLogP3.98
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol?
The IUPAC name of [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol (CID 163673201) is [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol.
What is the SMILES notation for [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol?
The canonical SMILES for [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol is OCOCc1ccnc(-n2nccc2OCc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol?
The InChIKey is JEJCDUBLVIZJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-14-2-1-13(15(8-14)18(20,21)22)10-28-17-4-6-24-25(17)16-7-12(3-5-23-16)9-27-11-26/h1-8,26H,9-11H2.
What are the key properties of [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol?
[2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol has a molecular weight of 413.78 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-chloro-2-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]-4-pyridinyl]methoxymethanol is sourced from PubChem (CID 163673201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).