3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate

C21H20F3N3O3 — CID 58806832

IUPAC3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCOC(C)=O)cc2)cn1
InChIInChI=1S/C21H20F3N3O3/c1-14(28)30-11-3-4-15-5-7-16(8-6-15)18-12-19(21(22,23)24)26-27(18)17-9-10-20(29-2)25-13-17/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyAYOIJXJQRWPGFB-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.46
Rot. Bonds7

About 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate

3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate (PubChem CID 58806832) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate.

Molecular Properties

Compound Name3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate
PubChem CID58806832
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCOC(C)=O)cc2)cn1
InChIInChI=1S/C21H20F3N3O3/c1-14(28)30-11-3-4-15-5-7-16(8-6-15)18-12-19(21(22,23)24)26-27(18)17-9-10-20(29-2)25-13-17/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyAYOIJXJQRWPGFB-UHFFFAOYSA-N
XLogP4.46
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate?
The IUPAC name of 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate (CID 58806832) is 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate.
What is the SMILES notation for 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate?
The canonical SMILES for 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCCOC(C)=O)cc2)cn1.
What is the InChIKey of 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate?
The InChIKey is AYOIJXJQRWPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-14(28)30-11-3-4-15-5-7-16(8-6-15)18-12-19(21(22,23)24)26-27(18)17-9-10-20(29-2)25-13-17/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate?
3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate has a molecular weight of 419.40 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]propyl acetate is sourced from PubChem (CID 58806832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).