3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole

C97H78F9N17O11 — CID 161417873

IUPAC3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
SMILESC=Cc1nn(C)c2ccc(C(=O)O)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)OCC)c(OC)c12.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3ccc(C(F)(F)F)cc3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(C(F)(F)F)c3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cncc(CO)c3)c2c1OC.[C-]#[N+]c1ccc2n[nH]c(/C=C/c3ccccc3C(F)(F)F)c2c1OC
InChIInChI=1S/3C18H12F3N3O.C17H14N4O2.C14H16N2O3.C12H12N2O3/c1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-5-11-3-6-12(7-4-11)18(19,20)21;1-22-15-9-8-14-16(17(15)25-2)13(23-24-14)7-6-11-4-3-5-12(10-11)18(19,20)21;1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-7-11-5-3-4-6-12(11)18(19,20)21;1-18-15-6-5-14-16(17(15)23-2)13(20-21-14)4-3-11-7-12(10-22)9-19-8-11;1-5-10-12-11(16(3)15-10)8-7-9(13(12)18-4)14(17)19-6-2;1-4-8-10-9(14(2)13-8)6-5-7(12(15)16)11(10)17-3/h3*3-10H,2H3,(H,23,24);3-9,22H,10H2,2H3,(H,20,21);5,7-8H,1,6H2,2-4H3;4-6H,1H2,2-3H3,(H,15,16)/b8-5+;7-6+;8-7+;4-3+;;
InChIKeyVWICAYANKPJDPA-KBJKYFDWSA-N
MW1828.78 g/mol
LogP23.44
Rot. Bonds20

About 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole

3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 161417873) has the molecular formula C97H78F9N17O11 and a molecular weight of 1828.78 g/mol. Its IUPAC name is 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
PubChem CID161417873
Molecular FormulaC97H78F9N17O11
Molecular Weight1828.78 g/mol
Exact Mass1827.59
IUPAC Name3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole
SMILESC=Cc1nn(C)c2ccc(C(=O)O)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)OCC)c(OC)c12.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3ccc(C(F)(F)F)cc3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(C(F)(F)F)c3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cncc(CO)c3)c2c1OC.[C-]#[N+]c1ccc2n[nH]c(/C=C/c3ccccc3C(F)(F)F)c2c1OC
InChIInChI=1S/3C18H12F3N3O.C17H14N4O2.C14H16N2O3.C12H12N2O3/c1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-5-11-3-6-12(7-4-11)18(19,20)21;1-22-15-9-8-14-16(17(15)25-2)13(23-24-14)7-6-11-4-3-5-12(10-11)18(19,20)21;1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-7-11-5-3-4-6-12(11)18(19,20)21;1-18-15-6-5-14-16(17(15)23-2)13(20-21-14)4-3-11-7-12(10-22)9-19-8-11;1-5-10-12-11(16(3)15-10)8-7-9(13(12)18-4)14(17)19-6-2;1-4-8-10-9(14(2)13-8)6-5-7(12(15)16)11(10)17-3/h3*3-10H,2H3,(H,23,24);3-9,22H,10H2,2H3,(H,20,21);5,7-8H,1,6H2,2-4H3;4-6H,1H2,2-3H3,(H,15,16)/b8-5+;7-6+;8-7+;4-3+;;
InChIKeyVWICAYANKPJDPA-KBJKYFDWSA-N
XLogP23.44
TPSA319.90 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms134
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001828.78
LogP ≤ 523.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole (CID 161417873) is 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole is C=Cc1nn(C)c2ccc(C(=O)O)c(OC)c12.C=Cc1nn(C)c2ccc(C(=O)OCC)c(OC)c12.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3ccc(C(F)(F)F)cc3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cccc(C(F)(F)F)c3)c2c1OC.[C-]#[N+]c1ccc2[nH]nc(/C=C/c3cncc(CO)c3)c2c1OC.[C-]#[N+]c1ccc2n[nH]c(/C=C/c3ccccc3C(F)(F)F)c2c1OC.
What is the InChIKey of 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
The InChIKey is VWICAYANKPJDPA-KBJKYFDWSA-N. The full InChI is InChI=1S/3C18H12F3N3O.C17H14N4O2.C14H16N2O3.C12H12N2O3/c1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-5-11-3-6-12(7-4-11)18(19,20)21;1-22-15-9-8-14-16(17(15)25-2)13(23-24-14)7-6-11-4-3-5-12(10-11)18(19,20)21;1-22-15-10-9-14-16(17(15)25-2)13(23-24-14)8-7-11-5-3-4-6-12(11)18(19,20)21;1-18-15-6-5-14-16(17(15)23-2)13(20-21-14)4-3-11-7-12(10-22)9-19-8-11;1-5-10-12-11(16(3)15-10)8-7-9(13(12)18-4)14(17)19-6-2;1-4-8-10-9(14(2)13-8)6-5-7(12(15)16)11(10)17-3/h3*3-10H,2H3,(H,23,24);3-9,22H,10H2,2H3,(H,20,21);5,7-8H,1,6H2,2-4H3;4-6H,1H2,2-3H3,(H,15,16)/b8-5+;7-6+;8-7+;4-3+;;.
What are the key properties of 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole?
3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole has a molecular weight of 1828.78 g/mol, XLogP of 23.44, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylic acid;ethyl 3-ethenyl-4-methoxy-1-methylindazole-5-carboxylate;[5-[(E)-2-(5-isocyano-4-methoxy-1H-indazol-3-yl)ethenyl]-3-pyridinyl]methanol;5-isocyano-4-methoxy-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1H-indazole;5-isocyano-4-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 161417873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).