N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine

C25H22BrN5 — CID 70165903

IUPACN-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine
SMILESCC(C)(C)c1cc(Nc2cnc3cc4ccccc4cc3n2)n(-c2ccccc2Br)n1
InChIInChI=1S/C25H22BrN5/c1-25(2,3)22-14-24(31(30-22)21-11-7-6-10-18(21)26)29-23-15-27-19-12-16-8-4-5-9-17(16)13-20(19)28-23/h4-15H,1-3H3,(H,28,29)
InChIKeyRNVRCAQHMLPRTO-UHFFFAOYSA-N
MW472.39 g/mol
LogP6.77
Rot. Bonds3

About N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine

N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine (PubChem CID 70165903) has the molecular formula C25H22BrN5 and a molecular weight of 472.39 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine
PubChem CID70165903
Molecular FormulaC25H22BrN5
Molecular Weight472.39 g/mol
Exact Mass471.11
IUPAC NameN-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine
SMILESCC(C)(C)c1cc(Nc2cnc3cc4ccccc4cc3n2)n(-c2ccccc2Br)n1
InChIInChI=1S/C25H22BrN5/c1-25(2,3)22-14-24(31(30-22)21-11-7-6-10-18(21)26)29-23-15-27-19-12-16-8-4-5-9-17(16)13-20(19)28-23/h4-15H,1-3H3,(H,28,29)
InChIKeyRNVRCAQHMLPRTO-UHFFFAOYSA-N
XLogP6.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine?
The IUPAC name of N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine (CID 70165903) is N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine?
The canonical SMILES for N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine is CC(C)(C)c1cc(Nc2cnc3cc4ccccc4cc3n2)n(-c2ccccc2Br)n1.
What is the InChIKey of N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine?
The InChIKey is RNVRCAQHMLPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5/c1-25(2,3)22-14-24(31(30-22)21-11-7-6-10-18(21)26)29-23-15-27-19-12-16-8-4-5-9-17(16)13-20(19)28-23/h4-15H,1-3H3,(H,28,29).
What are the key properties of N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine?
N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine has a molecular weight of 472.39 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)-3-tert-butylpyrazol-5-yl]benzo[g]quinoxalin-3-amine is sourced from PubChem (CID 70165903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).