[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid

C7H8BF3N4O2 — CID 162755953

IUPAC[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid
SMILESC[C@H](n1nc(B(O)O)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H8BF3N4O2/c1-3(7(9,10)11)15-6(13)4(2-12)5(14-15)8(16)17/h3,16-17H,13H2,1H3/t3-/m0/s1
InChIKeySWSCDDBPDLVRAE-VKHMYHEASA-N
MW247.97 g/mol
LogP-0.86
Rot. Bonds2

About [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid

[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid (PubChem CID 162755953) has the molecular formula C7H8BF3N4O2 and a molecular weight of 247.97 g/mol. Its IUPAC name is [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid
PubChem CID162755953
Molecular FormulaC7H8BF3N4O2
Molecular Weight247.97 g/mol
Exact Mass248.07
IUPAC Name[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid
SMILESC[C@H](n1nc(B(O)O)c(C#N)c1N)C(F)(F)F
InChIInChI=1S/C7H8BF3N4O2/c1-3(7(9,10)11)15-6(13)4(2-12)5(14-15)8(16)17/h3,16-17H,13H2,1H3/t3-/m0/s1
InChIKeySWSCDDBPDLVRAE-VKHMYHEASA-N
XLogP-0.86
TPSA108.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.97
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid?
The IUPAC name of [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid (CID 162755953) is [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid.
What is the SMILES notation for [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid?
The canonical SMILES for [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid is C[C@H](n1nc(B(O)O)c(C#N)c1N)C(F)(F)F.
What is the InChIKey of [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid?
The InChIKey is SWSCDDBPDLVRAE-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8BF3N4O2/c1-3(7(9,10)11)15-6(13)4(2-12)5(14-15)8(16)17/h3,16-17H,13H2,1H3/t3-/m0/s1.
What are the key properties of [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid?
[5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid has a molecular weight of 247.97 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-cyano-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-3-yl]boronic acid is sourced from PubChem (CID 162755953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).