1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole

C16H12BrN3O2 — CID 53348998

IUPAC1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole
SMILESCc1cccc(Br)c1-n1nccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN3O2/c1-11-5-4-7-13(17)16(11)19-14(9-10-18-19)12-6-2-3-8-15(12)20(21)22/h2-10H,1H3
InChIKeyNBPSYNRPEVGOAG-UHFFFAOYSA-N
MW358.20 g/mol
LogP4.52
Rot. Bonds3

About 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole

1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole (PubChem CID 53348998) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole
PubChem CID53348998
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole
SMILESCc1cccc(Br)c1-n1nccc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrN3O2/c1-11-5-4-7-13(17)16(11)19-14(9-10-18-19)12-6-2-3-8-15(12)20(21)22/h2-10H,1H3
InChIKeyNBPSYNRPEVGOAG-UHFFFAOYSA-N
XLogP4.52
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 54.52
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'}

Analyze 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-nitrophenyl)-1-propan-2-ylpyrazole
CID 22493341
2-methyl-5-(2-nitrophenyl)imidazo[1,2-a]pyrimidine
CID 103282407
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
4-bromo-3-(2-bromophenyl)-5-(2-nitrophenyl)-1,2-oxazole
CID 71729141
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571
5-methyl-4-(2-nitrophenyl)-1,2-oxazole
CID 21271820
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole
CID 141141729
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole?
The IUPAC name of 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole (CID 53348998) is 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole.
What is the SMILES notation for 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole?
The canonical SMILES for 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole is Cc1cccc(Br)c1-n1nccc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole?
The InChIKey is NBPSYNRPEVGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-11-5-4-7-13(17)16(11)19-14(9-10-18-19)12-6-2-3-8-15(12)20(21)22/h2-10H,1H3.
What are the key properties of 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole?
1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole has a molecular weight of 358.20 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methylphenyl)-5-(2-nitrophenyl)pyrazole is sourced from PubChem (CID 53348998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).