[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid

C18H17BClN3O3 — CID 155541669

IUPAC[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H17BClN3O3/c20-15-8-6-13(7-9-15)10-17(19(25)26)22-18(24)14-11-21-23(12-14)16-4-2-1-3-5-16/h1-9,11-12,17,25-26H,10H2,(H,22,24)/t17-/m0/s1
InChIKeyYFOWXPUOLSTSLR-KRWDZBQOSA-N
MW369.62 g/mol
LogP1.88
Rot. Bonds6

About [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid

[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid (PubChem CID 155541669) has the molecular formula C18H17BClN3O3 and a molecular weight of 369.62 g/mol. Its IUPAC name is [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid
PubChem CID155541669
Molecular FormulaC18H17BClN3O3
Molecular Weight369.62 g/mol
Exact Mass369.11
IUPAC Name[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H17BClN3O3/c20-15-8-6-13(7-9-15)10-17(19(25)26)22-18(24)14-11-21-23(12-14)16-4-2-1-3-5-16/h1-9,11-12,17,25-26H,10H2,(H,22,24)/t17-/m0/s1
InChIKeyYFOWXPUOLSTSLR-KRWDZBQOSA-N
XLogP1.88
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid (CID 155541669) is [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid?
The InChIKey is YFOWXPUOLSTSLR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17BClN3O3/c20-15-8-6-13(7-9-15)10-17(19(25)26)22-18(24)14-11-21-23(12-14)16-4-2-1-3-5-16/h1-9,11-12,17,25-26H,10H2,(H,22,24)/t17-/m0/s1.
What are the key properties of [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid?
[(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid has a molecular weight of 369.62 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chlorophenyl)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]boronic acid is sourced from PubChem (CID 155541669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).