[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate

C24H18BrClN4O3 — CID 176908528

IUPAC[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ONC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H18BrClN4O3/c25-18-8-6-17(7-9-18)22-14-21(28-30(22)20-12-10-19(26)11-13-20)23(31)29-33-24(32)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,27,32)(H,29,31)
InChIKeyANYSHQXPJNQPEG-UHFFFAOYSA-N
MW525.79 g/mol
LogP5.53
Rot. Bonds5

About [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate

[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate (PubChem CID 176908528) has the molecular formula C24H18BrClN4O3 and a molecular weight of 525.79 g/mol. Its IUPAC name is [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate.

Molecular Properties

Compound Name[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate
PubChem CID176908528
Molecular FormulaC24H18BrClN4O3
Molecular Weight525.79 g/mol
Exact Mass524.03
IUPAC Name[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)ONC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H18BrClN4O3/c25-18-8-6-17(7-9-18)22-14-21(28-30(22)20-12-10-19(26)11-13-20)23(31)29-33-24(32)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,27,32)(H,29,31)
InChIKeyANYSHQXPJNQPEG-UHFFFAOYSA-N
XLogP5.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate?
The IUPAC name of [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate (CID 176908528) is [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate.
What is the SMILES notation for [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate?
The canonical SMILES for [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate is O=C(NCc1ccccc1)ONC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate?
The InChIKey is ANYSHQXPJNQPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O3/c25-18-8-6-17(7-9-18)22-14-21(28-30(22)20-12-10-19(26)11-13-20)23(31)29-33-24(32)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,27,32)(H,29,31).
What are the key properties of [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate?
[[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate has a molecular weight of 525.79 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino] N-benzylcarbamate is sourced from PubChem (CID 176908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).