2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline

C18H17N7O2 — CID 1249564

IUPAC2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
SMILESCc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3nc2-n2nc(C)cc2C)n1
InChIInChI=1S/C18H17N7O2/c1-10-7-12(3)23(21-10)17-18(24-13(4)8-11(2)22-24)20-16-9-14(25(26)27)5-6-15(16)19-17/h5-9H,1-4H3
InChIKeyPKIYOVGRMXGCGW-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.14
Rot. Bonds3

About 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline

2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline (PubChem CID 1249564) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline.

Molecular Properties

Compound Name2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
PubChem CID1249564
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
SMILESCc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3nc2-n2nc(C)cc2C)n1
InChIInChI=1S/C18H17N7O2/c1-10-7-12(3)23(21-10)17-18(24-13(4)8-11(2)22-24)20-16-9-14(25(26)27)5-6-15(16)19-17/h5-9H,1-4H3
InChIKeyPKIYOVGRMXGCGW-UHFFFAOYSA-N
XLogP3.14
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.14
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 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline?
The IUPAC name of 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline (CID 1249564) is 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline.
What is the SMILES notation for 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline?
The canonical SMILES for 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline is Cc1cc(C)n(-c2nc3ccc([N+](=O)[O-])cc3nc2-n2nc(C)cc2C)n1.
What is the InChIKey of 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline?
The InChIKey is PKIYOVGRMXGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-10-7-12(3)23(21-10)17-18(24-13(4)8-11(2)22-24)20-16-9-14(25(26)27)5-6-15(16)19-17/h5-9H,1-4H3.
What are the key properties of 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline?
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline has a molecular weight of 363.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline is sourced from PubChem (CID 1249564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).