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

C21H15F6N3O3 — CID 32813960

IUPACbenzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C21H15F6N3O3/c22-20(23,24)14-7-4-8-15(9-14)30-18(21(25,26)27)16(10-29-30)19(32)28-11-17(31)33-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,28,32)
InChIKeyVUEWVMFRDYXTFP-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.38
Rot. Bonds6

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

benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (PubChem CID 32813960) has the molecular formula C21H15F6N3O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
PubChem CID32813960
Molecular FormulaC21H15F6N3O3
Molecular Weight471.36 g/mol
Exact Mass471.10
IUPAC Namebenzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C21H15F6N3O3/c22-20(23,24)14-7-4-8-15(9-14)30-18(21(25,26)27)16(10-29-30)19(32)28-11-17(31)33-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,28,32)
InChIKeyVUEWVMFRDYXTFP-UHFFFAOYSA-N
XLogP4.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
N-pyridin-2-yl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 32699923
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-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33159882
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;1-(3-chlorophenyl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide;[3-(trifluoromethyl)phenyl]methanamine
CID 159026578
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate (CID 32813960) is benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is O=C(CNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
The InChIKey is VUEWVMFRDYXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O3/c22-20(23,24)14-7-4-8-15(9-14)30-18(21(25,26)27)16(10-29-30)19(32)28-11-17(31)33-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,28,32).
What are the key properties of benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate?
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate has a molecular weight of 471.36 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 32813960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).