ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate

C16H16F3N3O3 — CID 134949586

IUPACethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1C(C(F)(F)F)=NNC12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11,21H,4H2,1-3H3/t11-,15?/m1/s1
InChIKeyAABMEXZSGQYFPU-ZRKZCGFPSA-N
MW355.32 g/mol
LogP1.87
Rot. Bonds2

About ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate

ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate (PubChem CID 134949586) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate
PubChem CID134949586
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nameethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@H]1C(C(F)(F)F)=NNC12C(=O)N(C)c1ccc(C)cc12
InChIInChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11,21H,4H2,1-3H3/t11-,15?/m1/s1
InChIKeyAABMEXZSGQYFPU-ZRKZCGFPSA-N
XLogP1.87
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate with MolForge

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Related Compounds

ethyl (3R,4S)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 134949585
ethyl (3R,4S,5R)-1'-methyl-2'-oxo-3-(trifluoromethyl)spiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139093178
ethyl 2,2-difluoro-2-[(3R)-2-oxo-3-(3-oxopyrazolidin-1-yl)-1H-indol-3-yl]acetate
CID 139189498
ethyl (3S,4R,5S)-3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 139193008
ethyl 3-methyl-2'-oxospiro[1,4-dihydropyrazole-5,3'-1H-indole]-4-carboxylate
CID 139227778
ethyl (4R)-2'-oxo-3-phenylspiro[1,4-dihydropyrazole-5,3'-1H-indole]-4-carboxylate
CID 166449017
Ethyl 3-(difluoromethyl)-1',5'-dimethyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487456
Ethyl 3-(difluoromethyl)-5'-fluoro-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487458
Ethyl 3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487462
Ethyl 3-(difluoromethyl)-7'-fluoro-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487465
Propyl 3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487467
Tert-butyl 3-(difluoromethyl)-1'-methyl-2'-oxospiro[3,4-dihydropyrazole-5,3'-indole]-4-carboxylate
CID 132487468

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate (CID 134949586) is ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate is CCOC(=O)[C@H]1C(C(F)(F)F)=NNC12C(=O)N(C)c1ccc(C)cc12.
What is the InChIKey of ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
The InChIKey is AABMEXZSGQYFPU-ZRKZCGFPSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-4-25-13(23)11-12(16(17,18)19)20-21-15(11)9-7-8(2)5-6-10(9)22(3)14(15)24/h5-7,11,21H,4H2,1-3H3/t11-,15?/m1/s1.
What are the key properties of ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate?
ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate has a molecular weight of 355.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-1',5'-dimethyl-2'-oxo-3-(trifluoromethyl)spiro[1,4-dihydropyrazole-5,3'-indole]-4-carboxylate is sourced from PubChem (CID 134949586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).