4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane

C37H50Cl3F9N12O12S3 — CID 163611511

IUPAC4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane
SMILESC.C.C.C.C.CC.CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C11H10ClF3N4O6S2.C10H8ClF3N4O4S.C9H6ClF3N4O2.C2H6.5CH4/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15;1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14;10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;1-2;;;;;/h3-4H,5H2,1-2H3;2-3H,4H2,1H3,(H,15,16);1-2H,3H2,(H2,14,15);1-2H3;5*1H4
InChIKeyHGICEAVWSSAFCL-UHFFFAOYSA-N
MW1228.42 g/mol
LogP11.37
Rot. Bonds11

About 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane

4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane (PubChem CID 163611511) has the molecular formula C37H50Cl3F9N12O12S3 and a molecular weight of 1228.42 g/mol. Its IUPAC name is 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane.

Molecular Properties

Compound Name4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane
PubChem CID163611511
Molecular FormulaC37H50Cl3F9N12O12S3
Molecular Weight1228.42 g/mol
Exact Mass1226.18
IUPAC Name4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane
SMILESC.C.C.C.C.CC.CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C11H10ClF3N4O6S2.C10H8ClF3N4O4S.C9H6ClF3N4O2.C2H6.5CH4/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15;1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14;10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;1-2;;;;;/h3-4H,5H2,1-2H3;2-3H,4H2,1H3,(H,15,16);1-2H,3H2,(H2,14,15);1-2H3;5*1H4
InChIKeyHGICEAVWSSAFCL-UHFFFAOYSA-N
XLogP11.37
TPSA326.59 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.42
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane?
The IUPAC name of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane (CID 163611511) is 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane.
What is the SMILES notation for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane?
The canonical SMILES for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane is C.C.C.C.C.CC.CS(=O)(=O)N(c1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12)S(C)(=O)=O.CS(=O)(=O)Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.Nc1nn(CC(F)(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane?
The InChIKey is HGICEAVWSSAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O6S2.C10H8ClF3N4O4S.C9H6ClF3N4O2.C2H6.5CH4/c1-26(22,23)19(27(2,24)25)10-8-6(12)3-4-7(18(20)21)9(8)17(16-10)5-11(13,14)15;1-23(21,22)16-9-7-5(11)2-3-6(18(19)20)8(7)17(15-9)4-10(12,13)14;10-4-1-2-5(17(18)19)7-6(4)8(14)15-16(7)3-9(11,12)13;1-2;;;;;/h3-4H,5H2,1-2H3;2-3H,4H2,1H3,(H,15,16);1-2H,3H2,(H2,14,15);1-2H3;5*1H4.
What are the key properties of 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane?
4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane has a molecular weight of 1228.42 g/mol, XLogP of 11.37, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-amine;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]methanesulfonamide;N-[4-chloro-7-nitro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonylmethanesulfonamide;ethane;methane is sourced from PubChem (CID 163611511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).