dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate

C21H22Cl2Cs2F6N8O10S — CID 163921289

About dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate

dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate (PubChem CID 163921289) has the molecular formula C21H22Cl2Cs2F6N8O10S and a molecular weight of 1029.22 g/mol. Its IUPAC name is dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate
• PubChem CID: 163921289
• Molecular Formula: C21H22Cl2Cs2F6N8O10S
• Molecular Weight: 1029.22 g/mol
• Exact Mass: 1027.86
• IUPAC Name: dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate
• SMILES: C.CCOS(=O)(=O)C(F)(F)F.Nc1n[nH]c2c([N+](=O)[O-])ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C9H6ClF3N4O2.C7H5ClN4O2.C3H5F3O3S.CH2O3.CH4.2Cs.H/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;8-3-1-2-4(12(13)14)6-5(3)7(9)11-10-6;1-2-9-10(7,8)3(4,5)6;2-1-4-3;;;;/h1-2H,3H2,(H2,14,15);1-2H,(H3,9,10,11);2H2,1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
• InChIKey: XCMYEPCMELBZQY-UHFFFAOYSA-M
• XLogP: -1.49
• TPSA: 277.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.22
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate?

The IUPAC name of dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate (CID 163921289) is dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate.

What is the SMILES notation for dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate?

The canonical SMILES for dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate is C.CCOS(=O)(=O)C(F)(F)F.Nc1n[nH]c2c([N+](=O)[O-])ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate?

The InChIKey is XCMYEPCMELBZQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClF3N4O2.C7H5ClN4O2.C3H5F3O3S.CH2O3.CH4.2Cs.H/c10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;8-3-1-2-4(12(13)14)6-5(3)7(9)11-10-6;1-2-9-10(7,8)3(4,5)6;2-1-4-3;;;;/h1-2H,3H2,(H2,14,15);1-2H,(H3,9,10,11);2H2,1H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate?

dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate has a molecular weight of 1029.22 g/mol, XLogP of -1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;4-chloro-7-nitro-1H-indazol-3-amine;4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;ethyl trifluoromethanesulfonate;hydride;methane;oxido formate is sourced from PubChem (CID 163921289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).