[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate

C16H16F3N3O3 — CID 9415919

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c1-9-14(10(2)22(3)21-9)20-13(23)8-25-15(24)11-5-4-6-12(7-11)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,23)
InChIKeyAAILTQWDHAWILK-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.85
Rot. Bonds4

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate (PubChem CID 9415919) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate
PubChem CID9415919
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O3/c1-9-14(10(2)22(3)21-9)20-13(23)8-25-15(24)11-5-4-6-12(7-11)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,23)
InChIKeyAAILTQWDHAWILK-UHFFFAOYSA-N
XLogP2.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525032
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] benzoate
CID 2662274
methyl 4-({2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}carbamoyl)benzoate
CID 71807748
2-[3,5-dimethyl-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 52379859
methyl 3-({[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 998370
dimethyl 5-({[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}amino)isophthalate
CID 5096626
propyl 4-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 17026787
isopropyl 4-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 19579902
2-fluoroethyl 3-[[[3-(1,1-dimethylethyl)-1-ethyl-1H-pyrazol-5-yl]carbonyl]amino]benzoate
CID 57446719
Ethyl 1-(2-aminoethyl)-3-ethyl-4-[(4-fluorophenyl)methyl]pyrazole-5-carboxylate
CID 60011534
Ethyl 1-(2-aminoethyl)-5-ethyl-4-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 60011557

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate (CID 9415919) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is AAILTQWDHAWILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-14(10(2)22(3)21-9)20-13(23)8-25-15(24)11-5-4-6-12(7-11)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,23).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 355.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 9415919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).