ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate

C28H30F3N3O3 — CID 70902055

IUPACethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1C
InChIInChI=1S/C28H30F3N3O3/c1-4-37-25(35)17-34-19(3)26(18(2)32-34)24-13-12-23(28(29,30)31)14-22(24)16-33(27(36)21-10-11-21)15-20-8-6-5-7-9-20/h5-9,12-14,21H,4,10-11,15-17H2,1-3H3
InChIKeyXLMVUIRNZWYZNQ-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.69
Rot. Bonds9

About ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate

ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate (PubChem CID 70902055) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
PubChem CID70902055
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Nameethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1C
InChIInChI=1S/C28H30F3N3O3/c1-4-37-25(35)17-34-19(3)26(18(2)32-34)24-13-12-23(28(29,30)31)14-22(24)16-33(27(36)21-10-11-21)15-20-8-6-5-7-9-20/h5-9,12-14,21H,4,10-11,15-17H2,1-3H3
InChIKeyXLMVUIRNZWYZNQ-UHFFFAOYSA-N
XLogP5.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate (CID 70902055) is ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)C2CC2)c1C.
What is the InChIKey of ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
The InChIKey is XLMVUIRNZWYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-4-37-25(35)17-34-19(3)26(18(2)32-34)24-13-12-23(28(29,30)31)14-22(24)16-33(27(36)21-10-11-21)15-20-8-6-5-7-9-20/h5-9,12-14,21H,4,10-11,15-17H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate?
ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate has a molecular weight of 513.56 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]acetate is sourced from PubChem (CID 70902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).