[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H22F3N3O4 — CID 55312423

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C18H22F3N3O4/c1-11-7-14(13(3)24(11)12(2)9-27-4)15(25)10-28-17(26)8-23-6-5-16(22-23)18(19,20)21/h5-7,12H,8-10H2,1-4H3
InChIKeyRWTOSKRXUNBJSD-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.95
Rot. Bonds8

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55312423) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55312423
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C18H22F3N3O4/c1-11-7-14(13(3)24(11)12(2)9-27-4)15(25)10-28-17(26)8-23-6-5-16(22-23)18(19,20)21/h5-7,12H,8-10H2,1-4H3
InChIKeyRWTOSKRXUNBJSD-UHFFFAOYSA-N
XLogP2.95
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55312423) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is COCC(C)n1c(C)cc(C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is RWTOSKRXUNBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-11-7-14(13(3)24(11)12(2)9-27-4)15(25)10-28-17(26)8-23-6-5-16(22-23)18(19,20)21/h5-7,12H,8-10H2,1-4H3.
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 401.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).