propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate

C17H15F6N3O3 — CID 56543628

IUPACpropan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C17H15F6N3O3/c1-9(2)29-13(27)8-24-15(28)12-7-25-26(14(12)17(21,22)23)11-5-3-4-10(6-11)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,24,28)
InChIKeyPOBGMYZTVGMKJN-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.59
Rot. Bonds5

About propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate

propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (PubChem CID 56543628) has the molecular formula C17H15F6N3O3 and a molecular weight of 423.31 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
PubChem CID56543628
Molecular FormulaC17H15F6N3O3
Molecular Weight423.31 g/mol
Exact Mass423.10
IUPAC Namepropan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C17H15F6N3O3/c1-9(2)29-13(27)8-24-15(28)12-7-25-26(14(12)17(21,22)23)11-5-3-4-10(6-11)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,24,28)
InChIKeyPOBGMYZTVGMKJN-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55715045
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86950315
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55715513
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277
N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 52790105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (CID 56543628) is propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The InChIKey is POBGMYZTVGMKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3O3/c1-9(2)29-13(27)8-24-15(28)12-7-25-26(14(12)17(21,22)23)11-5-3-4-10(6-11)16(18,19)20/h3-7,9H,8H2,1-2H3,(H,24,28).
What are the key properties of propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate has a molecular weight of 423.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 56543628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).