6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid

C15H22F3N3O3 — CID 120522589

IUPAC6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H22F3N3O3/c1-10-12(11(2)21(20-10)9-15(16,17)18)8-13(22)19-7-5-3-4-6-14(23)24/h3-9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyHIXJGTBHWHYWHA-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.37
Rot. Bonds9

About 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid

6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid (PubChem CID 120522589) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
PubChem CID120522589
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H22F3N3O3/c1-10-12(11(2)21(20-10)9-15(16,17)18)8-13(22)19-7-5-3-4-6-14(23)24/h3-9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyHIXJGTBHWHYWHA-UHFFFAOYSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
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-(2,2,2-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-[(5-methyl-3-pyridinyl)methyl]acetamide
CID 75394845
2-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-N,N,2-trimethylpropanamide
CID 75436467
2-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527131
5-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
CID 119234526
7-[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)amino]heptanoic acid
CID 119350682
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid (CID 120522589) is 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid?
The InChIKey is HIXJGTBHWHYWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-10-12(11(2)21(20-10)9-15(16,17)18)8-13(22)19-7-5-3-4-6-14(23)24/h3-9H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid?
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid has a molecular weight of 349.35 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 120522589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).