4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole

C6H5BrClN3O2 — CID 61175859

IUPAC4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC=CCl)cc1Br
InChIInChI=1S/C6H5BrClN3O2/c7-5-4-10(3-1-2-8)9-6(5)11(12)13/h1-2,4H,3H2
InChIKeySLVIUIWQRMPJHQ-UHFFFAOYSA-N
MW266.48 g/mol
LogP2.31
Rot. Bonds3

About 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole

4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole (PubChem CID 61175859) has the molecular formula C6H5BrClN3O2 and a molecular weight of 266.48 g/mol. Its IUPAC name is 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
PubChem CID61175859
Molecular FormulaC6H5BrClN3O2
Molecular Weight266.48 g/mol
Exact Mass264.93
IUPAC Name4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC=CCl)cc1Br
InChIInChI=1S/C6H5BrClN3O2/c7-5-4-10(3-1-2-8)9-6(5)11(12)13/h1-2,4H,3H2
InChIKeySLVIUIWQRMPJHQ-UHFFFAOYSA-N
XLogP2.31
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.48
LogP ≤ 52.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole (CID 61175859) is 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CC=CCl)cc1Br.
What is the InChIKey of 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole?
The InChIKey is SLVIUIWQRMPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClN3O2/c7-5-4-10(3-1-2-8)9-6(5)11(12)13/h1-2,4H,3H2.
What are the key properties of 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole?
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole has a molecular weight of 266.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole is sourced from PubChem (CID 61175859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).