[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate

C24H26F3N3O4 — CID 91316923

IUPAC[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
SMILESCOc1cc(OCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2C(C)C)cc(OC(C)=O)c1
InChIInChI=1S/C24H26F3N3O4/c1-15(2)23-17(14-30(29-23)22-8-7-18(13-28-22)24(25,26)27)6-5-9-33-20-10-19(32-4)11-21(12-20)34-16(3)31/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyGHJFWQAITODDKY-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.36
Rot. Bonds9

About [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate

[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (PubChem CID 91316923) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.

Molecular Properties

Compound Name[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
PubChem CID91316923
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
SMILESCOc1cc(OCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2C(C)C)cc(OC(C)=O)c1
InChIInChI=1S/C24H26F3N3O4/c1-15(2)23-17(14-30(29-23)22-8-7-18(13-28-22)24(25,26)27)6-5-9-33-20-10-19(32-4)11-21(12-20)34-16(3)31/h7-8,10-15H,5-6,9H2,1-4H3
InChIKeyGHJFWQAITODDKY-UHFFFAOYSA-N
XLogP5.36
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The IUPAC name of [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (CID 91316923) is [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.
What is the SMILES notation for [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The canonical SMILES for [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is COc1cc(OCCCc2cn(-c3ccc(C(F)(F)F)cn3)nc2C(C)C)cc(OC(C)=O)c1.
What is the InChIKey of [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The InChIKey is GHJFWQAITODDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-15(2)23-17(14-30(29-23)22-8-7-18(13-28-22)24(25,26)27)6-5-9-33-20-10-19(32-4)11-21(12-20)34-16(3)31/h7-8,10-15H,5-6,9H2,1-4H3.
What are the key properties of [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate has a molecular weight of 477.48 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is sourced from PubChem (CID 91316923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).