[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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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).