N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide

C20H17BF3N3O3 — CID 154441148

IUPACN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C20H17BF3N3O3/c1-19(2)15-7-4-12(10-17(15)21(29)30-19)26-18(28)14-6-5-13(27-9-3-8-25-27)11-16(14)20(22,23)24/h3-11,29H,1-2H3,(H,26,28)
InChIKeyYIFARFJEMFYCLZ-UHFFFAOYSA-N
MW415.18 g/mol
LogP3.10
Rot. Bonds3

About N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide (PubChem CID 154441148) has the molecular formula C20H17BF3N3O3 and a molecular weight of 415.18 g/mol. Its IUPAC name is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
PubChem CID154441148
Molecular FormulaC20H17BF3N3O3
Molecular Weight415.18 g/mol
Exact Mass415.13
IUPAC NameN-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
SMILESCC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C20H17BF3N3O3/c1-19(2)15-7-4-12(10-17(15)21(29)30-19)26-18(28)14-6-5-13(27-9-3-8-25-27)11-16(14)20(22,23)24/h3-11,29H,1-2H3,(H,26,28)
InChIKeyYIFARFJEMFYCLZ-UHFFFAOYSA-N
XLogP3.10
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.18
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide 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

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-(trifluoromethoxy)benzamide
CID 67359079
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 87369699
2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 90330409
2,3,4,5,6-pentafluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 87369863
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
CID 67359958
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-2-methoxybenzamide
CID 67358997
2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 67359042
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236
N-(4-chloro-3-pyrazol-1-ylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45485749
2,2,2-trifluoroethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 47089503
3,4-difluoro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
CID 39188940
2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
CID 55610762

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide (CID 154441148) is N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide is CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3C(F)(F)F)ccc21.
What is the InChIKey of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide?
The InChIKey is YIFARFJEMFYCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BF3N3O3/c1-19(2)15-7-4-12(10-17(15)21(29)30-19)26-18(28)14-6-5-13(27-9-3-8-25-27)11-16(14)20(22,23)24/h3-11,29H,1-2H3,(H,26,28).
What are the key properties of N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide?
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide has a molecular weight of 415.18 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 154441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).