tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate

C19H20F6N4O3 — CID 52778135

IUPACtert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C19H20F6N4O3/c1-17(2,3)32-16(31)27-8-7-26-15(30)13-10-28-29(14(13)19(23,24)25)12-6-4-5-11(9-12)18(20,21)22/h4-6,9-10H,7-8H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyMIASHVJIWYTHBT-UHFFFAOYSA-N
MW466.38 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 52778135) has the molecular formula C19H20F6N4O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID52778135
Molecular FormulaC19H20F6N4O3
Molecular Weight466.38 g/mol
Exact Mass466.14
IUPAC Nametert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C19H20F6N4O3/c1-17(2,3)32-16(31)27-8-7-26-15(30)13-10-28-29(14(13)19(23,24)25)12-6-4-5-11(9-12)18(20,21)22/h4-6,9-10H,7-8H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyMIASHVJIWYTHBT-UHFFFAOYSA-N
XLogP4.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86950315
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 24663736
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 95247386

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate (CID 52778135) is tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is MIASHVJIWYTHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O3/c1-17(2,3)32-16(31)27-8-7-26-15(30)13-10-28-29(14(13)19(23,24)25)12-6-4-5-11(9-12)18(20,21)22/h4-6,9-10H,7-8H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 466.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 52778135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).