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

C16H16F3N3O3 — CID 7696828

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-14(10(2)22(3)21-9)20-13(23)8-25-15(24)11-6-4-5-7-12(11)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,23)
InChIKeyNBYPIMSDSPKHGB-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.85
Rot. Bonds4

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

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7696828) 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] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate
PubChem CID7696828
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9-14(10(2)22(3)21-9)20-13(23)8-25-15(24)11-6-4-5-7-12(11)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,23)
InChIKeyNBYPIMSDSPKHGB-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] benzoate
CID 2662274
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7542082
2-[3,5-dimethyl-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 52379859
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
Ethyl 3-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
CID 58267401
Methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171121
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate
CID 134405459
Ethyl 1-(4,4-difluorobut-3-enyl)-3-[3-(methoxycarbonylamino)phenyl]pyrazole-5-carboxylate
CID 139972595
Ethyl 3-(3-acetamidophenyl)-1-(4,4-difluorobut-3-enyl)pyrazole-5-carboxylate
CID 139972611
[5-(Difluoromethyl)-2-methylpyrazol-3-yl]methyl benzoate
CID 155019622

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate (CID 7696828) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is NBYPIMSDSPKHGB-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)11-6-4-5-7-12(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] 2-(trifluoromethyl)benzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(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] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7696828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).