2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid

C8H10F3N3O2 — CID 82872136

IUPAC2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid
SMILESCn1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-2-5(13-14)4-7(12,6(15)16)8(9,10)11/h2-3H,4,12H2,1H3,(H,15,16)
InChIKeySBSLFTALVSOWGU-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.31
Rot. Bonds3

About 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid

2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid (PubChem CID 82872136) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid
PubChem CID82872136
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid
SMILESCn1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-14-3-2-5(13-14)4-7(12,6(15)16)8(9,10)11/h2-3H,4,12H2,1H3,(H,15,16)
InChIKeySBSLFTALVSOWGU-UHFFFAOYSA-N
XLogP0.31
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
3-(1-(2,2,2-Trifluoroethyl)-1H-pyrazol-5-yl)propanoic acid
CID 146256744
2-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
CID 146596823
Methyl 2-amino-3-[1-(difluoromethyl)pyrazol-3-yl]propanoate
CID 162758075
3-[3-(Difluoromethyl)pyrazol-1-yl]-3-ethylcyclobutane-1-carboxylic acid
CID 166694589
3-[2-(1,2,2-Trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 175505387
3-[1-(Difluoromethyl)pyrazol-3-yl]propanoic acid
CID 175976138
3-[(2-Methylpyrazol-3-yl)methyl]azetidin-3-amine;2,2,2-trifluoroacetic acid
CID 175979510
3-[(1-Methylpyrazol-3-yl)methyl]azetidin-3-amine;2,2,2-trifluoroacetic acid
CID 177898779
2-Amino-2-methyl-6-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
CID 61924243

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid (CID 82872136) is 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid is Cn1ccc(CC(N)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid?
The InChIKey is SBSLFTALVSOWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-14-3-2-5(13-14)4-7(12,6(15)16)8(9,10)11/h2-3H,4,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid?
2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid has a molecular weight of 237.18 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-[(1-methylpyrazol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 82872136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).