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

C23H23F4N3O3 — CID 90831663

IUPAC[4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1cc(OC(C)=O)ccc1F
InChIInChI=1S/C23H23F4N3O3/c1-3-5-20-16(14-30(29-20)22-10-7-17(13-28-22)23(25,26)27)6-4-11-32-21-12-18(33-15(2)31)8-9-19(21)24/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyMEJVMSIHYNLLQT-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.31
Rot. Bonds9

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

[4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (PubChem CID 90831663) has the molecular formula C23H23F4N3O3 and a molecular weight of 465.45 g/mol. Its IUPAC name is [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
PubChem CID90831663
Molecular FormulaC23H23F4N3O3
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name[4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1cc(OC(C)=O)ccc1F
InChIInChI=1S/C23H23F4N3O3/c1-3-5-20-16(14-30(29-20)22-10-7-17(13-28-22)23(25,26)27)6-4-11-32-21-12-18(33-15(2)31)8-9-19(21)24/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyMEJVMSIHYNLLQT-UHFFFAOYSA-N
XLogP5.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The IUPAC name of [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate (CID 90831663) is [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate.
What is the SMILES notation for [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The canonical SMILES for [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCOc1cc(OC(C)=O)ccc1F.
What is the InChIKey of [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
The InChIKey is MEJVMSIHYNLLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O3/c1-3-5-20-16(14-30(29-20)22-10-7-17(13-28-22)23(25,26)27)6-4-11-32-21-12-18(33-15(2)31)8-9-19(21)24/h7-10,12-14H,3-6,11H2,1-2H3.
What are the key properties of [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate?
[4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate has a molecular weight of 465.45 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate is sourced from PubChem (CID 90831663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).