[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H24F3N3O3 — CID 7913786

IUPAC[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1
InChIInChI=1S/C21H24F3N3O3/c1-13-19(15(3)27(25-13)17-7-5-4-6-8-17)20(29)30-11-18(28)26(12-21(22,23)24)14(2)16-9-10-16/h4-8,14,16H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyXWEDPZZICSHDTN-AWEZNQCLSA-N
MW423.44 g/mol
LogP3.84
Rot. Bonds7

About [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 7913786) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID7913786
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1
InChIInChI=1S/C21H24F3N3O3/c1-13-19(15(3)27(25-13)17-7-5-4-6-8-17)20(29)30-11-18(28)26(12-21(22,23)24)14(2)16-9-10-16/h4-8,14,16H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyXWEDPZZICSHDTN-AWEZNQCLSA-N
XLogP3.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6599662
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CID 55326454
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4041984
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
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[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 7913786) is [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is XWEDPZZICSHDTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-13-19(15(3)27(25-13)17-7-5-4-6-8-17)20(29)30-11-18(28)26(12-21(22,23)24)14(2)16-9-10-16/h4-8,14,16H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7913786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).