4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole

C10H6BrCl2N3O2 — CID 2992129

IUPAC4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C10H6BrCl2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-8(12)2-1-3-9(6)13/h1-3,5H,4H2
InChIKeyZCYXOXQIBPAOCQ-UHFFFAOYSA-N
MW350.99 g/mol
LogP3.91
Rot. Bonds3

About 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole

4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole (PubChem CID 2992129) has the molecular formula C10H6BrCl2N3O2 and a molecular weight of 350.99 g/mol. Its IUPAC name is 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
PubChem CID2992129
Molecular FormulaC10H6BrCl2N3O2
Molecular Weight350.99 g/mol
Exact Mass348.90
IUPAC Name4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C10H6BrCl2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-8(12)2-1-3-9(6)13/h1-3,5H,4H2
InChIKeyZCYXOXQIBPAOCQ-UHFFFAOYSA-N
XLogP3.91
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.99
LogP ≤ 53.91
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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Related Compounds

3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560206
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-iodopyrazole
CID 79784613
6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
CID 79231309
4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
CID 61059275
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 19463438
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470161
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole (CID 2992129) is 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole is O=[N+]([O-])c1nn(Cc2c(Cl)cccc2Cl)cc1Br.
What is the InChIKey of 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole?
The InChIKey is ZCYXOXQIBPAOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-8(12)2-1-3-9(6)13/h1-3,5H,4H2.
What are the key properties of 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole?
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole has a molecular weight of 350.99 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 2992129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).