4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane

C30H37Cl3N12O12S3 — CID 161133821

IUPAC4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane
SMILESC.CC.Cn1nc(N(S(C)(=O)=O)S(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(N)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21
InChIInChI=1S/C10H11ClN4O6S2.C9H9ClN4O4S.C8H7ClN4O2.C2H6.CH4/c1-13-9-7(14(16)17)5-4-6(11)8(9)10(12-13)15(22(2,18)19)23(3,20)21;1-13-8-6(14(15)16)4-3-5(10)7(8)9(11-13)12-19(2,17)18;1-12-7-5(13(14)15)3-2-4(9)6(7)8(10)11-12;1-2;/h4-5H,1-3H3;3-4H,1-2H3,(H,11,12);2-3H,1H3,(H2,10,11);1-2H3;1H4
InChIKeyUMNNWJZZSGAPJH-UHFFFAOYSA-N
MW960.26 g/mol
LogP5.75
Rot. Bonds8

About 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane

4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane (PubChem CID 161133821) has the molecular formula C30H37Cl3N12O12S3 and a molecular weight of 960.26 g/mol. Its IUPAC name is 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane.

Molecular Properties

Compound Name4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane
PubChem CID161133821
Molecular FormulaC30H37Cl3N12O12S3
Molecular Weight960.26 g/mol
Exact Mass958.09
IUPAC Name4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane
SMILESC.CC.Cn1nc(N(S(C)(=O)=O)S(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(N)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21
InChIInChI=1S/C10H11ClN4O6S2.C9H9ClN4O4S.C8H7ClN4O2.C2H6.CH4/c1-13-9-7(14(16)17)5-4-6(11)8(9)10(12-13)15(22(2,18)19)23(3,20)21;1-13-8-6(14(15)16)4-3-5(10)7(8)9(11-13)12-19(2,17)18;1-12-7-5(13(14)15)3-2-4(9)6(7)8(10)11-12;1-2;/h4-5H,1-3H3;3-4H,1-2H3,(H,11,12);2-3H,1H3,(H2,10,11);1-2H3;1H4
InChIKeyUMNNWJZZSGAPJH-UHFFFAOYSA-N
XLogP5.75
TPSA326.59 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.26
LogP ≤ 55.75
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-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane?
The IUPAC name of 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane (CID 161133821) is 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane.
What is the SMILES notation for 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane?
The canonical SMILES for 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane is C.CC.Cn1nc(N(S(C)(=O)=O)S(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(N)c2c(Cl)ccc([N+](=O)[O-])c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc([N+](=O)[O-])c21.
What is the InChIKey of 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane?
The InChIKey is UMNNWJZZSGAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O6S2.C9H9ClN4O4S.C8H7ClN4O2.C2H6.CH4/c1-13-9-7(14(16)17)5-4-6(11)8(9)10(12-13)15(22(2,18)19)23(3,20)21;1-13-8-6(14(15)16)4-3-5(10)7(8)9(11-13)12-19(2,17)18;1-12-7-5(13(14)15)3-2-4(9)6(7)8(10)11-12;1-2;/h4-5H,1-3H3;3-4H,1-2H3,(H,11,12);2-3H,1H3,(H2,10,11);1-2H3;1H4.
What are the key properties of 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane?
4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane has a molecular weight of 960.26 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-7-nitroindazol-3-amine;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)methanesulfonamide;N-(4-chloro-1-methyl-7-nitroindazol-3-yl)-N-methylsulfonylmethanesulfonamide;ethane;methane is sourced from PubChem (CID 161133821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).