[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid

C14H16BF3N2O2 — CID 143747635

IUPAC[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H16BF3N2O2/c16-14(17,18)12-6-4-11(5-7-12)3-1-2-8-20-10-13(9-19-20)15(21)22/h4-7,9-10,21-22H,1-3,8H2
InChIKeyVXCXNQAFCYWOGQ-UHFFFAOYSA-N
MW312.10 g/mol
LogP1.60
Rot. Bonds6

About [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid

[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid (PubChem CID 143747635) has the molecular formula C14H16BF3N2O2 and a molecular weight of 312.10 g/mol. Its IUPAC name is [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid
PubChem CID143747635
Molecular FormulaC14H16BF3N2O2
Molecular Weight312.10 g/mol
Exact Mass312.13
IUPAC Name[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CCCCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H16BF3N2O2/c16-14(17,18)12-6-4-11(5-7-12)3-1-2-8-20-10-13(9-19-20)15(21)22/h4-7,9-10,21-22H,1-3,8H2
InChIKeyVXCXNQAFCYWOGQ-UHFFFAOYSA-N
XLogP1.60
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]boronic acid
CID 131319428
4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole
CID 143747473
trihydroxy-[6-[4-(trifluoromethyl)phenyl]hexyl]silane
CID 90170967
[1-[3-(dimethylamino)propyl]pyrazol-4-yl]boronic acid
CID 11446919
1-pentyl-4-(trifluoromethyl)pyrazole
CID 173052071
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
[1-(2-methylsulfonylethyl)pyrazol-4-yl]boronic acid
CID 131631773
5-[3-[4-(trifluoromethyl)pyrazol-1-yl]propyl]-1H-indol-3-amine
CID 167467626
[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanamine
CID 62727284

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid (CID 143747635) is [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(CCCCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid?
The InChIKey is VXCXNQAFCYWOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF3N2O2/c16-14(17,18)12-6-4-11(5-7-12)3-1-2-8-20-10-13(9-19-20)15(21)22/h4-7,9-10,21-22H,1-3,8H2.
What are the key properties of [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid?
[1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid has a molecular weight of 312.10 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 143747635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).