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

C10H14F3N3O2 — CID 64801143

IUPAC2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-7(15-16)5-9(14,8(17)18)10(11,12)13/h3-4,6H,5,14H2,1-2H3,(H,17,18)
InChIKeyPWHHKJNNHRQPSA-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.35
Rot. Bonds4

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

2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid (PubChem CID 64801143) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
PubChem CID64801143
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-7(15-16)5-9(14,8(17)18)10(11,12)13/h3-4,6H,5,14H2,1-2H3,(H,17,18)
InChIKeyPWHHKJNNHRQPSA-UHFFFAOYSA-N
XLogP1.35
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.35
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
2-(5-cyclopropyl-1H-pyrazol-1-yl)pentanoic acid
CID 137942806
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)hexanoic acid
CID 71204609
3-(1-(2,2,2-Trifluoroethyl)-1H-pyrazol-5-yl)propanoic acid
CID 146256744
6,6,6-Trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
CID 150783265
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
(2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoic acid
CID 169712391
(2S)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoic acid
CID 169712689
2-Methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoic acid
CID 169728211

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid (CID 64801143) is 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid is CC(C)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
The InChIKey is PWHHKJNNHRQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-7(15-16)5-9(14,8(17)18)10(11,12)13/h3-4,6H,5,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid?
2-amino-3,3,3-trifluoro-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.35, 4 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-propan-2-ylpyrazol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 64801143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).