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

C19H19BClN3O3 — CID 155559942

IUPAC[(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H19BClN3O3/c21-17-8-6-14(7-9-17)10-18(20(26)27)23-19(25)16-11-22-24(13-16)12-15-4-2-1-3-5-15/h1-9,11,13,18,26-27H,10,12H2,(H,23,25)/t18-/m0/s1
InChIKeyBNPKIVVDNOWWIS-SFHVURJKSA-N
MW383.64 g/mol
LogP1.94
Rot. Bonds7

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

[(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid (PubChem CID 155559942) has the molecular formula C19H19BClN3O3 and a molecular weight of 383.64 g/mol. Its IUPAC name is [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
PubChem CID155559942
Molecular FormulaC19H19BClN3O3
Molecular Weight383.64 g/mol
Exact Mass383.12
IUPAC Name[(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C19H19BClN3O3/c21-17-8-6-14(7-9-17)10-18(20(26)27)23-19(25)16-11-22-24(13-16)12-15-4-2-1-3-5-15/h1-9,11,13,18,26-27H,10,12H2,(H,23,25)/t18-/m0/s1
InChIKeyBNPKIVVDNOWWIS-SFHVURJKSA-N
XLogP1.94
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 51.94
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)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid (CID 155559942) is [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The InChIKey is BNPKIVVDNOWWIS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19BClN3O3/c21-17-8-6-14(7-9-17)10-18(20(26)27)23-19(25)16-11-22-24(13-16)12-15-4-2-1-3-5-15/h1-9,11,13,18,26-27H,10,12H2,(H,23,25)/t18-/m0/s1.
What are the key properties of [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
[(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid has a molecular weight of 383.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1-benzylpyrazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid is sourced from PubChem (CID 155559942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).