ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C21H20F3N3O5 — CID 55868053

IUPACethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C21H20F3N3O5/c1-2-30-20(29)19-17(12-27(25-19)15-7-4-3-5-8-15)32-13-18(28)26(14-21(22,23)24)11-16-9-6-10-31-16/h3-10,12H,2,11,13-14H2,1H3
InChIKeyDXUWSCBRQLTTSR-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.61
Rot. Bonds9

About ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55868053) has the molecular formula C21H20F3N3O5 and a molecular weight of 451.40 g/mol. Its IUPAC name is ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55868053
Molecular FormulaC21H20F3N3O5
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Nameethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C21H20F3N3O5/c1-2-30-20(29)19-17(12-27(25-19)15-7-4-3-5-8-15)32-13-18(28)26(14-21(22,23)24)11-16-9-6-10-31-16/h3-10,12H,2,11,13-14H2,1H3
InChIKeyDXUWSCBRQLTTSR-UHFFFAOYSA-N
XLogP3.61
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519479
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
2-(4-benzylphenoxy)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60611370
2-(2-aminophenoxy)-N-ethyl-N-(furan-2-ylmethyl)acetamide
CID 61110180
2-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61328447
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
N-(furan-2-ylmethyl)-3-(4-methylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 87044978
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55868053) is ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(Cc1ccco1)CC(F)(F)F.
What is the InChIKey of ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is DXUWSCBRQLTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5/c1-2-30-20(29)19-17(12-27(25-19)15-7-4-3-5-8-15)32-13-18(28)26(14-21(22,23)24)11-16-9-6-10-31-16/h3-10,12H,2,11,13-14H2,1H3.
What are the key properties of ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 451.40 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55868053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).