sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

C41H41F6N4NaO5 — CID 167680716

IUPACsodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)Cn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(CC(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-17-6-4-5-15(18(17)19(25-26)20(27)28-3)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-16-5-3-4-14(17(16)18(24-25)19(26)27)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyVMQRHCDUSCDHOG-UHFFFAOYSA-M
MW806.78 g/mol
LogP6.92
Rot. Bonds10

About sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide

sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (PubChem CID 167680716) has the molecular formula C41H41F6N4NaO5 and a molecular weight of 806.78 g/mol. Its IUPAC name is sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
PubChem CID167680716
Molecular FormulaC41H41F6N4NaO5
Molecular Weight806.78 g/mol
Exact Mass806.29
IUPAC Namesodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)Cn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(CC(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-17-6-4-5-15(18(17)19(25-26)20(27)28-3)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-16-5-3-4-14(17(16)18(24-25)19(26)27)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1
InChIKeyVMQRHCDUSCDHOG-UHFFFAOYSA-M
XLogP6.92
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.78
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

Xinidamine
CID 68675
1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic Acid
CID 11537706
1-[[2,6-bis(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic Acid
CID 11538306
1H-Indazole-3-carboxylic acid, 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-
CID 11574601
1H-Indazole-3-carboxylic acid, 1-[[2-(trifluoromethyl)phenyl]methyl]-
CID 11580566
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11682185
1-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 14420686
1-[(2,4-Difluorophenyl)methyl]-6-methylindazole-3-carboxylic acid
CID 58182963
Methyl 1-[(2,4-difluorophenyl)methyl]-6-methylindazole-3-carboxylate
CID 58182964
Methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
1-[(4-Fluoro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
CID 66887869
1-[(2-Fluoro-4-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid
CID 66888063

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (CID 167680716) is sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is CC(C)Cn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.COC(=O)c1nn(CC(C)C)c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-].
What is the InChIKey of sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The InChIKey is VMQRHCDUSCDHOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21F3N2O2.C20H19F3N2O2.Na.H2O/c1-13(2)12-26-17-6-4-5-15(18(17)19(25-26)20(27)28-3)11-14-7-9-16(10-8-14)21(22,23)24;1-12(2)11-25-16-5-3-4-14(17(16)18(24-25)19(26)27)10-13-6-8-15(9-7-13)20(21,22)23;;/h4-10,13H,11-12H2,1-3H3;3-9,12H,10-11H2,1-2H3,(H,26,27);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide has a molecular weight of 806.78 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 167680716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).