3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid

C12H16F3N3O3 — CID 65220362

IUPAC3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)8(11(20)21)5-16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCGXDLETYSLUCIA-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.37
Rot. Bonds6

About 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid

3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid (PubChem CID 65220362) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
PubChem CID65220362
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)8(11(20)21)5-16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCGXDLETYSLUCIA-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

N-(3-methyl-2-propan-2-ylbutyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 102914804
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
4-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
CID 82009604
(2S,3R)-3-hydroxy-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 104965008
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 55349128
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 60812044
N-(4-hydroxy-3-methylbutan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 115735038
N-but-3-enyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 113466073
N-[3-(dimethylamino)propyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530835
4-amino-4-oxo-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
CID 43357075
N-(1-hydroxy-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 61245896
N-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8778807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid (CID 65220362) is 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid is CC(C)C(CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid?
The InChIKey is CGXDLETYSLUCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)8(11(20)21)5-16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid?
3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65220362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).