[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid

C21H24BFN4O3S — CID 58752277

IUPAC[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
SMILESCCOC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(B(C)O)CC2)n1
InChIInChI=1S/C21H24BFN4O3S/c1-3-30-21(28)16-12-31-20(24-16)17-18(13-4-6-15(23)7-5-13)25-26-19(17)14-8-10-27(11-9-14)22(2)29/h4-7,12,14,29H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyDXHYQXQOVIZQLY-UHFFFAOYSA-N
MW442.33 g/mol
LogP3.81
Rot. Bonds6

About [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid

[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 58752277) has the molecular formula C21H24BFN4O3S and a molecular weight of 442.33 g/mol. Its IUPAC name is [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
PubChem CID58752277
Molecular FormulaC21H24BFN4O3S
Molecular Weight442.33 g/mol
Exact Mass442.16
IUPAC Name[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
SMILESCCOC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(B(C)O)CC2)n1
InChIInChI=1S/C21H24BFN4O3S/c1-3-30-21(28)16-12-31-20(24-16)17-18(13-4-6-15(23)7-5-13)25-26-19(17)14-8-10-27(11-9-14)22(2)29/h4-7,12,14,29H,3,8-11H2,1-2H3,(H,25,26)
InChIKeyDXHYQXQOVIZQLY-UHFFFAOYSA-N
XLogP3.81
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.81
H-Bond Donors ≤ 52
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 [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid (CID 58752277) is [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid is CCOC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCN(B(C)O)CC2)n1.
What is the InChIKey of [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is DXHYQXQOVIZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFN4O3S/c1-3-30-21(28)16-12-31-20(24-16)17-18(13-4-6-15(23)7-5-13)25-26-19(17)14-8-10-27(11-9-14)22(2)29/h4-7,12,14,29H,3,8-11H2,1-2H3,(H,25,26).
What are the key properties of [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid?
[4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 442.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58752277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).