2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide

C21H21BClN3O3 — CID 90330409

IUPAC2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCCc1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)c1
InChIInChI=1S/C21H21BClN3O3/c1-4-13-11-24-26(12-13)15-6-7-16(19(23)10-15)20(27)25-14-5-8-17-18(9-14)22(28)29-21(17,2)3/h5-12,28H,4H2,1-3H3,(H,25,27)
InChIKeyFWHDGNKBBVJSOK-UHFFFAOYSA-N
MW409.68 g/mol
LogP3.29
Rot. Bonds4

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

2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (PubChem CID 90330409) has the molecular formula C21H21BClN3O3 and a molecular weight of 409.68 g/mol. Its IUPAC name is 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
PubChem CID90330409
Molecular FormulaC21H21BClN3O3
Molecular Weight409.68 g/mol
Exact Mass409.14
IUPAC Name2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
SMILESCCc1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)c1
InChIInChI=1S/C21H21BClN3O3/c1-4-13-11-24-26(12-13)15-6-7-16(19(23)10-15)20(27)25-14-5-8-17-18(9-14)22(28)29-21(17,2)3/h5-12,28H,4H2,1-3H3,(H,25,27)
InChIKeyFWHDGNKBBVJSOK-UHFFFAOYSA-N
XLogP3.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-4-pyrazol-1-yl-2-(trifluoromethyl)benzamide
CID 154441148
N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)acetamide
CID 67359958
2-chloro-6-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide
CID 67359042
6-chloro-2-fluoro-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-3-methylbenzamide
CID 67358094
1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
CID 58373076
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrazole
CID 23445015
2-chloro-4-(dimethylcarbamoylamino)-N-(2-ethylpyrimidin-5-yl)benzamide
CID 138044558
N-(3-amino-4-ethylphenyl)-2-chloro-4-methylbenzamide
CID 106860388
1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521009
2,4-dichloro-N-(4-ethylphenyl)-5-fluorobenzamide
CID 27667437
2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
CID 139414605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The IUPAC name of 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide (CID 90330409) is 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide.
What is the SMILES notation for 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The canonical SMILES for 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is CCc1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)B(O)OC4(C)C)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
The InChIKey is FWHDGNKBBVJSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BClN3O3/c1-4-13-11-24-26(12-13)15-6-7-16(19(23)10-15)20(27)25-14-5-8-17-18(9-14)22(28)29-21(17,2)3/h5-12,28H,4H2,1-3H3,(H,25,27).
What are the key properties of 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide?
2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide has a molecular weight of 409.68 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-ethylpyrazol-1-yl)-N-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)benzamide is sourced from PubChem (CID 90330409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).