3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid

C13H18F3N3O3 — CID 120522821

IUPAC3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C13H18F3N3O3/c1-7(4-12(21)22)17-11(20)5-10-8(2)18-19(9(10)3)6-13(14,15)16/h7H,4-6H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyYMAQZBURQWEEHV-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.58
Rot. Bonds6

About 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid

3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 120522821) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
PubChem CID120522821
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C13H18F3N3O3/c1-7(4-12(21)22)17-11(20)5-10-8(2)18-19(9(10)3)6-13(14,15)16/h7H,4-6H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyYMAQZBURQWEEHV-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 154740009
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
2-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-N,N,2-trimethylpropanamide
CID 75436467
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-2-phenylpropanoic acid
CID 120528892
2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
CID 112741272
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
2-[3,5-dimethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]acetic acid
CID 61294263
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid (CID 120522821) is 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is YMAQZBURQWEEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-7(4-12(21)22)17-11(20)5-10-8(2)18-19(9(10)3)6-13(14,15)16/h7H,4-6H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid?
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 321.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 120522821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).