3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid

C102H69Cl3F6N14O13 — CID 158244813

IUPAC3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.Clc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.Fc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.O=C(O)c1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1.O=C(O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C15H11ClN2O2.C15H9F3N2O2.C15H11FN2O2.C15H11FN2O.2C14H9ClN2O2.C14H9FN2O2/c1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;16-15(17,18)10-5-6-11-12(7-10)19-20-13(11)8-1-3-9(4-2-8)14(21)22;1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;1-9(19)10-2-4-11(5-3-10)15-13-7-6-12(16)8-14(13)17-18-15;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12;15-10-5-6-11-12(7-10)16-17-13(11)8-1-3-9(4-2-8)14(18)19;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12/h2-8H,1H3,(H,17,18);1-7H,(H,19,20)(H,21,22);2-8H,1H3,(H,17,18);2-8H,1H3,(H,17,18);1-6H,7H2,(H,16,17);1-7H,(H,16,17)(H,18,19);1-6H,7H2,(H,16,17)
InChIKeyGFZJFLIRVMIILW-UHFFFAOYSA-N
MW1919.11 g/mol
LogP24.64
Rot. Bonds12

About 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid

3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid (PubChem CID 158244813) has the molecular formula C102H69Cl3F6N14O13 and a molecular weight of 1919.11 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid
PubChem CID158244813
Molecular FormulaC102H69Cl3F6N14O13
Molecular Weight1919.11 g/mol
Exact Mass1916.41
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid
SMILESCC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.Clc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.Fc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.O=C(O)c1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1.O=C(O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1
InChIInChI=1S/C15H11ClN2O2.C15H9F3N2O2.C15H11FN2O2.C15H11FN2O.2C14H9ClN2O2.C14H9FN2O2/c1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;16-15(17,18)10-5-6-11-12(7-10)19-20-13(11)8-1-3-9(4-2-8)14(21)22;1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;1-9(19)10-2-4-11(5-3-10)15-13-7-6-12(16)8-14(13)17-18-15;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12;15-10-5-6-11-12(7-10)16-17-13(11)8-1-3-9(4-2-8)14(18)19;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12/h2-8H,1H3,(H,17,18);1-7H,(H,19,20)(H,21,22);2-8H,1H3,(H,17,18);2-8H,1H3,(H,17,18);1-6H,7H2,(H,16,17);1-7H,(H,16,17)(H,18,19);1-6H,7H2,(H,16,17)
InChIKeyGFZJFLIRVMIILW-UHFFFAOYSA-N
XLogP24.64
TPSA381.95 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms138
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001919.11
LogP ≤ 524.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid (CID 158244813) is 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid is CC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.COC(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1.Clc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.Fc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1.O=C(O)c1ccc(-c2n[nH]c3cc(C(F)(F)F)ccc23)cc1.O=C(O)c1ccc(-c2n[nH]c3cc(Cl)ccc23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid?
The InChIKey is GFZJFLIRVMIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2.C15H9F3N2O2.C15H11FN2O2.C15H11FN2O.2C14H9ClN2O2.C14H9FN2O2/c1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;16-15(17,18)10-5-6-11-12(7-10)19-20-13(11)8-1-3-9(4-2-8)14(21)22;1-20-15(19)10-4-2-9(3-5-10)14-12-7-6-11(16)8-13(12)17-18-14;1-9(19)10-2-4-11(5-3-10)15-13-7-6-12(16)8-14(13)17-18-15;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12;15-10-5-6-11-12(7-10)16-17-13(11)8-1-3-9(4-2-8)14(18)19;15-9-2-3-10-11(6-9)16-17-14(10)8-1-4-12-13(5-8)19-7-18-12/h2-8H,1H3,(H,17,18);1-7H,(H,19,20)(H,21,22);2-8H,1H3,(H,17,18);2-8H,1H3,(H,17,18);1-6H,7H2,(H,16,17);1-7H,(H,16,17)(H,18,19);1-6H,7H2,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid?
3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid has a molecular weight of 1919.11 g/mol, XLogP of 24.64, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-chloro-1H-indazole;3-(1,3-benzodioxol-5-yl)-6-fluoro-1H-indazole;4-(6-chloro-1H-indazol-3-yl)benzoic acid;1-[4-(6-fluoro-1H-indazol-3-yl)phenyl]ethanone;methyl 4-(6-chloro-1H-indazol-3-yl)benzoate;methyl 4-(6-fluoro-1H-indazol-3-yl)benzoate;4-[6-(trifluoromethyl)-1H-indazol-3-yl]benzoic acid is sourced from PubChem (CID 158244813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).