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

C12H18F3N3O2 — CID 64776980

IUPAC2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCCC(CC)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-3-9(4-2)18-6-5-8(17-18)7-11(16,10(19)20)12(13,14)15/h5-6,9H,3-4,7,16H2,1-2H3,(H,19,20)
InChIKeyFUWZSAZDSWLSGA-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.13
Rot. Bonds6

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

2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid (PubChem CID 64776980) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid
PubChem CID64776980
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid
SMILESCCC(CC)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-3-9(4-2)18-6-5-8(17-18)7-11(16,10(19)20)12(13,14)15/h5-6,9H,3-4,7,16H2,1-2H3,(H,19,20)
InChIKeyFUWZSAZDSWLSGA-UHFFFAOYSA-N
XLogP2.13
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.13
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
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
Methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162758216
3-[2-(1,2,2-Trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 175505387
3-[1-(Difluoromethyl)pyrazol-3-yl]propanoic acid
CID 175976138
2-[[1-(2-Ethylpyrazol-3-yl)-2,2,2-trifluoroethyl]amino]-2-(4-methylcyclohexyl)acetic acid
CID 176349368
(2S)-2-[[1-(2-ethylpyrazol-3-yl)-2,2,2-trifluoroethyl]amino]-2-(4-methylcyclohexyl)acetic acid
CID 176349372

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid (CID 64776980) is 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid is CCC(CC)n1ccc(CC(N)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid?
The InChIKey is FUWZSAZDSWLSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-3-9(4-2)18-6-5-8(17-18)7-11(16,10(19)20)12(13,14)15/h5-6,9H,3-4,7,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid?
2-amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.13, 6 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-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid is sourced from PubChem (CID 64776980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).