methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate

C25H26F3N3O3 — CID 55758859

IUPACmethyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H26F3N3O3/c1-17-22(18(2)31(29-17)21-11-7-10-20(14-21)25(26,27)28)15-23(32)30(13-12-24(33)34-3)16-19-8-5-4-6-9-19/h4-11,14H,12-13,15-16H2,1-3H3
InChIKeyRYAVAUNNYKYTDY-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.64
Rot. Bonds8

About methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate

methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate (PubChem CID 55758859) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate
PubChem CID55758859
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Namemethyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C25H26F3N3O3/c1-17-22(18(2)31(29-17)21-11-7-10-20(14-21)25(26,27)28)15-23(32)30(13-12-24(33)34-3)16-19-8-5-4-6-9-19/h4-11,14H,12-13,15-16H2,1-3H3
InChIKeyRYAVAUNNYKYTDY-UHFFFAOYSA-N
XLogP4.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 78883964
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 167844133
2-(4-chlorophenyl)-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]acetohydrazide
CID 55702683
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55759911
N-(3-anilinopropyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 56586408
[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 39369333
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 78884584
4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
CID 55702587
N-benzyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 37428862
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 47047946
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 100659071
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate (CID 55758859) is methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate?
The InChIKey is RYAVAUNNYKYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-17-22(18(2)31(29-17)21-11-7-10-20(14-21)25(26,27)28)15-23(32)30(13-12-24(33)34-3)16-19-8-5-4-6-9-19/h4-11,14H,12-13,15-16H2,1-3H3.
What are the key properties of methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate?
methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate has a molecular weight of 473.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 55758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).