2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid

C16H24F3N3O3 — CID 120516046

IUPAC2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H24F3N3O3/c1-8(2)6-12(15(24)25)20-14(23)9(3)13-10(4)21-22(11(13)5)7-16(17,18)19/h8-9,12H,6-7H2,1-5H3,(H,20,23)(H,24,25)
InChIKeyXCKYSZDRNFOXKU-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 120516046) has the molecular formula C16H24F3N3O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID120516046
Molecular FormulaC16H24F3N3O3
Molecular Weight363.38 g/mol
Exact Mass363.18
IUPAC Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H24F3N3O3/c1-8(2)6-12(15(24)25)20-14(23)9(3)13-10(4)21-22(11(13)5)7-16(17,18)19/h8-9,12H,6-7H2,1-5H3,(H,20,23)(H,24,25)
InChIKeyXCKYSZDRNFOXKU-UHFFFAOYSA-N
XLogP2.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
CID 120512131
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
CID 120518031
1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512711
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(2-hydroxycyclohexyl)propanamide
CID 110000358
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
CID 120518218
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[2-(hydroxymethyl)cyclopentyl]propanamide
CID 75517638
1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 110013161
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
CID 124730640
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid (CID 120516046) is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is XCKYSZDRNFOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O3/c1-8(2)6-12(15(24)25)20-14(23)9(3)13-10(4)21-22(11(13)5)7-16(17,18)19/h8-9,12H,6-7H2,1-5H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid?
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 363.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120516046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).