[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid

C15H10BF6N3O4S2 — CID 52940002

IUPAC[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(-c2cc(C(F)(F)F)n(C(F)(F)F)n2)s1
InChIInChI=1S/C15H10BF6N3O4S2/c17-14(18,19)12-7-10(23-25(12)15(20,21)22)11-4-5-13(30-11)31(28,29)24-9-3-1-2-8(6-9)16(26)27/h1-7,24,26-27H
InChIKeyIQOUSHFVYQKIBF-UHFFFAOYSA-N
MW485.20 g/mol
LogP2.59
Rot. Bonds5

About [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid

[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid (PubChem CID 52940002) has the molecular formula C15H10BF6N3O4S2 and a molecular weight of 485.20 g/mol. Its IUPAC name is [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
PubChem CID52940002
Molecular FormulaC15H10BF6N3O4S2
Molecular Weight485.20 g/mol
Exact Mass485.01
IUPAC Name[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(-c2cc(C(F)(F)F)n(C(F)(F)F)n2)s1
InChIInChI=1S/C15H10BF6N3O4S2/c17-14(18,19)12-7-10(23-25(12)15(20,21)22)11-4-5-13(30-11)31(28,29)24-9-3-1-2-8(6-9)16(26)27/h1-7,24,26-27H
InChIKeyIQOUSHFVYQKIBF-UHFFFAOYSA-N
XLogP2.59
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.20
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-thiophene-2-sulfonamide
CID 2820380
4-[5-(5-Chloro-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10716372
4-[5-(5-Bromo-thiophen-2-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10742263
5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonamide
CID 2820331
4-[5-(5-Methylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315630
4-(5-Thiophen-2-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 2799866
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(2-sulfamoylphenyl)thiophene-2-sulfonamide
CID 57750936
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 2820354
3,5-Dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
CID 2820449
N-(3-fluorophenyl)-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-3-sulfonamide
CID 46396399
N-[bis(methylsulfanyl)methylidene]-4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 2799878
1-[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine
CID 2820353

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid (CID 52940002) is [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid is O=S(=O)(Nc1cccc(B(O)O)c1)c1ccc(-c2cc(C(F)(F)F)n(C(F)(F)F)n2)s1.
What is the InChIKey of [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The InChIKey is IQOUSHFVYQKIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF6N3O4S2/c17-14(18,19)12-7-10(23-25(12)15(20,21)22)11-4-5-13(30-11)31(28,29)24-9-3-1-2-8(6-9)16(26)27/h1-7,24,26-27H.
What are the key properties of [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
[3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid has a molecular weight of 485.20 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[1,5-bis(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52940002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).