6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine

C21H20ClN5 — CID 22432171

IUPAC6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine
SMILESCc1cc(C)cc(Nc2nc3ccc(Cl)cc3nc2-n2nc(C)cc2C)c1
InChIInChI=1S/C21H20ClN5/c1-12-7-13(2)9-17(8-12)23-20-21(27-15(4)10-14(3)26-27)25-19-11-16(22)5-6-18(19)24-20/h5-11H,1-4H3,(H,23,24)
InChIKeyXKIBYQCZKVUIFB-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.45
Rot. Bonds3

About 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine

6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine (PubChem CID 22432171) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine
PubChem CID22432171
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine
SMILESCc1cc(C)cc(Nc2nc3ccc(Cl)cc3nc2-n2nc(C)cc2C)c1
InChIInChI=1S/C21H20ClN5/c1-12-7-13(2)9-17(8-12)23-20-21(27-15(4)10-14(3)26-27)25-19-11-16(22)5-6-18(19)24-20/h5-11H,1-4H3,(H,23,24)
InChIKeyXKIBYQCZKVUIFB-UHFFFAOYSA-N
XLogP5.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine?
The IUPAC name of 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine (CID 22432171) is 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine.
What is the SMILES notation for 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine?
The canonical SMILES for 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine is Cc1cc(C)cc(Nc2nc3ccc(Cl)cc3nc2-n2nc(C)cc2C)c1.
What is the InChIKey of 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine?
The InChIKey is XKIBYQCZKVUIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-12-7-13(2)9-17(8-12)23-20-21(27-15(4)10-14(3)26-27)25-19-11-16(22)5-6-18(19)24-20/h5-11H,1-4H3,(H,23,24).
What are the key properties of 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine?
6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine has a molecular weight of 377.88 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)quinoxalin-2-amine is sourced from PubChem (CID 22432171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).