1-[(4-bromophenyl)methyl]-4-nitropyrazole

C10H8BrN3O2 — CID 846909

IUPAC1-[(4-bromophenyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C10H8BrN3O2/c11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16/h1-5,7H,6H2
InChIKeySNPMOHPWRHBEFU-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.60
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-nitropyrazole

1-[(4-bromophenyl)methyl]-4-nitropyrazole (PubChem CID 846909) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-nitropyrazole
PubChem CID846909
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name1-[(4-bromophenyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C10H8BrN3O2/c11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16/h1-5,7H,6H2
InChIKeySNPMOHPWRHBEFU-UHFFFAOYSA-N
XLogP2.60
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-bromophenyl)methyl]-4-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-nitropyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-nitropyrazole (CID 846909) is 1-[(4-bromophenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-nitropyrazole is O=[N+]([O-])c1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-nitropyrazole?
The InChIKey is SNPMOHPWRHBEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c11-9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(15)16/h1-5,7H,6H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-nitropyrazole?
1-[(4-bromophenyl)methyl]-4-nitropyrazole has a molecular weight of 282.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 846909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).