3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate

C22H21F3N2O3 — CID 175877555

IUPAC3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccc(OC)cc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-14(22(23,24)25)30-20(28)21(2,3)13-27-18-8-6-5-7-17(18)19(26-27)15-9-11-16(29-4)12-10-15/h5-12H,1,13H2,2-4H3
InChIKeyGAWXQHWMVBQGSE-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.36
Rot. Bonds6

About 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate

3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 175877555) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate
PubChem CID175877555
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate
SMILESC=C(OC(=O)C(C)(C)Cn1nc(-c2ccc(OC)cc2)c2ccccc21)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-14(22(23,24)25)30-20(28)21(2,3)13-27-18-8-6-5-7-17(18)19(26-27)15-9-11-16(29-4)12-10-15/h5-12H,1,13H2,2-4H3
InChIKeyGAWXQHWMVBQGSE-UHFFFAOYSA-N
XLogP5.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate (CID 175877555) is 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate is C=C(OC(=O)C(C)(C)Cn1nc(-c2ccc(OC)cc2)c2ccccc21)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is GAWXQHWMVBQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14(22(23,24)25)30-20(28)21(2,3)13-27-18-8-6-5-7-17(18)19(26-27)15-9-11-16(29-4)12-10-15/h5-12H,1,13H2,2-4H3.
What are the key properties of 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate?
3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 418.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoroprop-1-en-2-yl 3-[3-(4-methoxyphenyl)indazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 175877555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).