6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine

C17H12BrN5O4S — CID 10139567

IUPAC6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Br)cn23)n1
InChIInChI=1S/C17H12BrN5O4S/c1-11-2-4-13(23(24)25)8-16(11)28(26,27)22-7-6-14(20-22)15-9-19-17-5-3-12(18)10-21(15)17/h2-10H,1H3
InChIKeyCMLMXOJSDNPNLS-UHFFFAOYSA-N
MW462.29 g/mol
LogP3.41
Rot. Bonds4

About 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine

6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine (PubChem CID 10139567) has the molecular formula C17H12BrN5O4S and a molecular weight of 462.29 g/mol. Its IUPAC name is 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine
PubChem CID10139567
Molecular FormulaC17H12BrN5O4S
Molecular Weight462.29 g/mol
Exact Mass460.98
IUPAC Name6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Br)cn23)n1
InChIInChI=1S/C17H12BrN5O4S/c1-11-2-4-13(23(24)25)8-16(11)28(26,27)22-7-6-14(20-22)15-9-19-17-5-3-12(18)10-21(15)17/h2-10H,1H3
InChIKeyCMLMXOJSDNPNLS-UHFFFAOYSA-N
XLogP3.41
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine (CID 10139567) is 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Br)cn23)n1.
What is the InChIKey of 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine?
The InChIKey is CMLMXOJSDNPNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O4S/c1-11-2-4-13(23(24)25)8-16(11)28(26,27)22-7-6-14(20-22)15-9-19-17-5-3-12(18)10-21(15)17/h2-10H,1H3.
What are the key properties of 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine?
6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine has a molecular weight of 462.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(2-methyl-5-nitrophenyl)sulfonylpyrazol-3-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 10139567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).