1-(3-bromo-2-phenylpropyl)-4-nitropyrazole

C12H12BrN3O2 — CID 65014693

IUPAC1-(3-bromo-2-phenylpropyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC(CBr)c2ccccc2)c1
InChIInChI=1S/C12H12BrN3O2/c13-6-11(10-4-2-1-3-5-10)8-15-9-12(7-14-15)16(17)18/h1-5,7,9,11H,6,8H2
InChIKeyZTWAWTNLXRTOAY-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole

1-(3-bromo-2-phenylpropyl)-4-nitropyrazole (PubChem CID 65014693) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)-4-nitropyrazole
PubChem CID65014693
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name1-(3-bromo-2-phenylpropyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CC(CBr)c2ccccc2)c1
InChIInChI=1S/C12H12BrN3O2/c13-6-11(10-4-2-1-3-5-10)8-15-9-12(7-14-15)16(17)18/h1-5,7,9,11H,6,8H2
InChIKeyZTWAWTNLXRTOAY-UHFFFAOYSA-N
XLogP2.97
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole (CID 65014693) is 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole is O=[N+]([O-])c1cnn(CC(CBr)c2ccccc2)c1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole?
The InChIKey is ZTWAWTNLXRTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-6-11(10-4-2-1-3-5-10)8-15-9-12(7-14-15)16(17)18/h1-5,7,9,11H,6,8H2.
What are the key properties of 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole?
1-(3-bromo-2-phenylpropyl)-4-nitropyrazole has a molecular weight of 310.15 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)-4-nitropyrazole is sourced from PubChem (CID 65014693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).