tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

C23H28F3N3O3 — CID 70902036

IUPACtert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)OC(C)(C)C)c1)C(=O)C1CC1
InChIInChI=1S/C23H28F3N3O3/c1-5-28(21(31)15-6-7-15)12-16-10-18(23(24,25)26)8-9-19(16)17-11-27-29(13-17)14-20(30)32-22(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3
InChIKeyUYPMZFBNJRLDLL-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate

tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (PubChem CID 70902036) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
PubChem CID70902036
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)OC(C)(C)C)c1)C(=O)C1CC1
InChIInChI=1S/C23H28F3N3O3/c1-5-28(21(31)15-6-7-15)12-16-10-18(23(24,25)26)8-9-19(16)17-11-27-29(13-17)14-20(30)32-22(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3
InChIKeyUYPMZFBNJRLDLL-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate (CID 70902036) is tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is CCN(Cc1cc(C(F)(F)F)ccc1-c1cnn(CC(=O)OC(C)(C)C)c1)C(=O)C1CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
The InChIKey is UYPMZFBNJRLDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-5-28(21(31)15-6-7-15)12-16-10-18(23(24,25)26)8-9-19(16)17-11-27-29(13-17)14-20(30)32-22(2,3)4/h8-11,13,15H,5-7,12,14H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate?
tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate has a molecular weight of 451.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 70902036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).