1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H15BF3N3O3 — CID 164623815

IUPAC1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCC2)nc1C(F)(F)F
InChIInChI=1S/C16H15BF3N3O3/c18-16(19,20)14-12(7-23(22-14)11-2-1-3-11)15(24)21-10-5-4-9-8-26-17(25)13(9)6-10/h4-7,11,25H,1-3,8H2,(H,21,24)
InChIKeySKAQQJCBANVYNF-UHFFFAOYSA-N
MW365.12 g/mol
LogP2.10
Rot. Bonds3

About 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide

1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164623815) has the molecular formula C16H15BF3N3O3 and a molecular weight of 365.12 g/mol. Its IUPAC name is 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164623815
Molecular FormulaC16H15BF3N3O3
Molecular Weight365.12 g/mol
Exact Mass365.12
IUPAC Name1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCC2)nc1C(F)(F)F
InChIInChI=1S/C16H15BF3N3O3/c18-16(19,20)14-12(7-23(22-14)11-2-1-3-11)15(24)21-10-5-4-9-8-26-17(25)13(9)6-10/h4-7,11,25H,1-3,8H2,(H,21,24)
InChIKeySKAQQJCBANVYNF-UHFFFAOYSA-N
XLogP2.10
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.12
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 164623815) is 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(C2CCC2)nc1C(F)(F)F.
What is the InChIKey of 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SKAQQJCBANVYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BF3N3O3/c18-16(19,20)14-12(7-23(22-14)11-2-1-3-11)15(24)21-10-5-4-9-8-26-17(25)13(9)6-10/h4-7,11,25H,1-3,8H2,(H,21,24).
What are the key properties of 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 365.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164623815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).