[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid

C7H11BF3N3O2 — CID 131319428

IUPAC[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CCNCC(F)(F)F)c1
InChIInChI=1S/C7H11BF3N3O2/c9-7(10,11)5-12-1-2-14-4-6(3-13-14)8(15)16/h3-4,12,15-16H,1-2,5H2
InChIKeyRMTOZDOPDXFKMZ-UHFFFAOYSA-N
MW236.99 g/mol
LogP-1.29
Rot. Bonds5

About [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid

[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid (PubChem CID 131319428) has the molecular formula C7H11BF3N3O2 and a molecular weight of 236.99 g/mol. Its IUPAC name is [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
PubChem CID131319428
Molecular FormulaC7H11BF3N3O2
Molecular Weight236.99 g/mol
Exact Mass237.09
IUPAC Name[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CCNCC(F)(F)F)c1
InChIInChI=1S/C7H11BF3N3O2/c9-7(10,11)5-12-1-2-14-4-6(3-13-14)8(15)16/h3-4,12,15-16H,1-2,5H2
InChIKeyRMTOZDOPDXFKMZ-UHFFFAOYSA-N
XLogP-1.29
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.99
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid
CID 143747635
[1-[(E)-3-chloroprop-2-enyl]pyrazol-4-yl]boronic acid
CID 164649999
[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
CID 131631773
[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
CID 11446919
6-[2-(4-methylpyrazol-1-yl)ethylamino]hexan-1-ol
CID 103737929
[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]boronic acid
CID 164651773
[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]boronic acid
CID 45158884
methyl-(1-propylpyrazol-4-yl)borinic acid
CID 123588068
(1-methylpyrazol-4-yl)boronic acid;hydrochloride
CID 45158882
[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
CID 164658903
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924536
[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]boronic acid
CID 164651772

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid (CID 131319428) is [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(CCNCC(F)(F)F)c1.
What is the InChIKey of [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid?
The InChIKey is RMTOZDOPDXFKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BF3N3O2/c9-7(10,11)5-12-1-2-14-4-6(3-13-14)8(15)16/h3-4,12,15-16H,1-2,5H2.
What are the key properties of [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid?
[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid has a molecular weight of 236.99 g/mol, XLogP of -1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 131319428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).