4-bromo-1-(5-chloropentyl)-3-nitropyrazole

C8H11BrClN3O2 — CID 61177584

IUPAC4-bromo-1-(5-chloropentyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CCCCCCl)cc1Br
InChIInChI=1S/C8H11BrClN3O2/c9-7-6-12(5-3-1-2-4-10)11-8(7)13(14)15/h6H,1-5H2
InChIKeyIZRUNTCMZOSPHA-UHFFFAOYSA-N
MW296.55 g/mol
LogP2.96
Rot. Bonds6

About 4-bromo-1-(5-chloropentyl)-3-nitropyrazole

4-bromo-1-(5-chloropentyl)-3-nitropyrazole (PubChem CID 61177584) has the molecular formula C8H11BrClN3O2 and a molecular weight of 296.55 g/mol. Its IUPAC name is 4-bromo-1-(5-chloropentyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(5-chloropentyl)-3-nitropyrazole
PubChem CID61177584
Molecular FormulaC8H11BrClN3O2
Molecular Weight296.55 g/mol
Exact Mass294.97
IUPAC Name4-bromo-1-(5-chloropentyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CCCCCCl)cc1Br
InChIInChI=1S/C8H11BrClN3O2/c9-7-6-12(5-3-1-2-4-10)11-8(7)13(14)15/h6H,1-5H2
InChIKeyIZRUNTCMZOSPHA-UHFFFAOYSA-N
XLogP2.96
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 115517847
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
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ethyl 5-(4-bromo-3-nitropyrazol-1-yl)pentanoate
CID 56806543
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
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4-bromo-1-(4-chlorobut-2-enyl)-3-nitropyrazole
CID 77051702
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-diethylethanamine
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4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
4-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]morpholine
CID 61175863
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
N-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]propan-2-amine
CID 61387851
2-[2-(4-bromo-3-nitropyrazol-1-yl)ethyl]pyridine
CID 47350151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-chloropentyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(5-chloropentyl)-3-nitropyrazole (CID 61177584) is 4-bromo-1-(5-chloropentyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(5-chloropentyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(5-chloropentyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CCCCCCl)cc1Br.
What is the InChIKey of 4-bromo-1-(5-chloropentyl)-3-nitropyrazole?
The InChIKey is IZRUNTCMZOSPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrClN3O2/c9-7-6-12(5-3-1-2-4-10)11-8(7)13(14)15/h6H,1-5H2.
What are the key properties of 4-bromo-1-(5-chloropentyl)-3-nitropyrazole?
4-bromo-1-(5-chloropentyl)-3-nitropyrazole has a molecular weight of 296.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5-chloropentyl)-3-nitropyrazole is sourced from PubChem (CID 61177584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).