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

C23H24F3N3O4 — CID 90978269

IUPAC[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1OCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C23H24F3N3O4/c1-14(2)22-16(13-29(28-22)21-8-5-17(12-27-21)23(24,25)26)9-10-32-19-7-6-18(33-15(3)30)11-20(19)31-4/h5-8,11-14H,9-10H2,1-4H3
InChIKeyLIBULBCEZKTNCD-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.96
Rot. Bonds8

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

[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate (PubChem CID 90978269) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate.

Molecular Properties

Compound Name[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate
PubChem CID90978269
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC Name[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1OCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChIInChI=1S/C23H24F3N3O4/c1-14(2)22-16(13-29(28-22)21-8-5-17(12-27-21)23(24,25)26)9-10-32-19-7-6-18(33-15(3)30)11-20(19)31-4/h5-8,11-14H,9-10H2,1-4H3
InChIKeyLIBULBCEZKTNCD-UHFFFAOYSA-N
XLogP4.96
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
CID 91316923
[3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate
CID 91451220
[2-fluoro-3-[3-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
CID 91565801
1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde
CID 86606285
(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate
CID 154228960
(3,4-dimethoxyphenyl) acetate
CID 593001
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 58733868
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-(3-methylphenyl)-3-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one
CID 141154714

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate?
The IUPAC name of [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate (CID 90978269) is [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate.
What is the SMILES notation for [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate?
The canonical SMILES for [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate is COc1cc(OC(C)=O)ccc1OCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C.
What is the InChIKey of [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate?
The InChIKey is LIBULBCEZKTNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-14(2)22-16(13-29(28-22)21-8-5-17(12-27-21)23(24,25)26)9-10-32-19-7-6-18(33-15(3)30)11-20(19)31-4/h5-8,11-14H,9-10H2,1-4H3.
What are the key properties of [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate?
[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate has a molecular weight of 463.46 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate is sourced from PubChem (CID 90978269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).