4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole

C10H7BrClN3O2 — CID 775681

IUPAC4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1Br
InChIInChI=1S/C10H7BrClN3O2/c1-6-9(11)10(12)14(13-6)7-2-4-8(5-3-7)15(16)17/h2-5H,1H3
InChIKeyDURYXFBIUHGLMF-UHFFFAOYSA-N
MW316.54 g/mol
LogP3.50
Rot. Bonds2

About 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole

4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole (PubChem CID 775681) has the molecular formula C10H7BrClN3O2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
PubChem CID775681
Molecular FormulaC10H7BrClN3O2
Molecular Weight316.54 g/mol
Exact Mass314.94
IUPAC Name4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1Br
InChIInChI=1S/C10H7BrClN3O2/c1-6-9(11)10(12)14(13-6)7-2-4-8(5-3-7)15(16)17/h2-5H,1H3
InChIKeyDURYXFBIUHGLMF-UHFFFAOYSA-N
XLogP3.50
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 53.50
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

1-(5-Chloro-2-nitrophenyl)-3,5-dimethylpyrazole
CID 773529
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole
CID 849360
5-chloro-3-methyl-1-(4-nitrophenyl)-1H-pyrazole
CID 2827018
4-Iodo-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 86078173
5-Chloro-3-methyl-4-nitro-1-(4-nitrophenyl)pyrazole
CID 2172731
5-Bromo-1-(4-nitrophenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10520829
5-Chloro-1-(4-nitrophenyl)-3-(trifluoromethyl)-1h-pyrazole
CID 10708727
1-(4-Chloro-2-fluoro-5-nitrophenyl)-3-methyl-5-chloropyrazole
CID 13769107
1-(4-Chloro-2-fluoro-5-nitrophenyl)-3-methyl-4-bromo-5-chloropyrazole
CID 13769112
5-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 19616574
1-(2-Fluoro-4-nitrophenyl)-3,5-dimethylpyrazole
CID 55240750

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole (CID 775681) is 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(Cl)c1Br.
What is the InChIKey of 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is DURYXFBIUHGLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O2/c1-6-9(11)10(12)14(13-6)7-2-4-8(5-3-7)15(16)17/h2-5H,1H3.
What are the key properties of 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole?
4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 316.54 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-3-methyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 775681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).