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

C39H37F6N4NaO5 — CID 167645667

IUPACsodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)n1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C.[Na+].[OH-]
InChIInChI=1S/C20H19F3N2O2.C19H17F3N2O2.Na.H2O/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-17(18(25)26)16-13(4-3-5-15(16)23-24)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyPVJFNCVXARKPFA-UHFFFAOYSA-M
MW778.73 g/mol
LogP6.77
Rot. Bonds8

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

sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (PubChem CID 167645667) has the molecular formula C39H37F6N4NaO5 and a molecular weight of 778.73 g/mol. Its IUPAC name is sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
PubChem CID167645667
Molecular FormulaC39H37F6N4NaO5
Molecular Weight778.73 g/mol
Exact Mass778.26
IUPAC Namesodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide
SMILESCC(C)n1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C.[Na+].[OH-]
InChIInChI=1S/C20H19F3N2O2.C19H17F3N2O2.Na.H2O/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-17(18(25)26)16-13(4-3-5-15(16)23-24)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);;1H2/q;;+1;/p-1
InChIKeyPVJFNCVXARKPFA-UHFFFAOYSA-M
XLogP6.77
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.73
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic Acid
CID 11537706
1H-Indazole-3-carboxylic acid, 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-
CID 11574601
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11682185
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
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(hydroxymethyl)indazole-3-carboxylate
CID 66888106
Methyl 1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazole-3-carboxylate
CID 66888685
1-[(2,4-Difluorophenyl)methyl]-3-methoxycarbonylindazole-6-carboxylic acid
CID 66888710
Methyl 1-[(4-fluoro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 66889002

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide (CID 167645667) is sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is CC(C)n1nc2cccc(Cc3ccc(C(F)(F)F)cc3)c2c1C(=O)O.COC(=O)c1c2c(Cc3ccc(C(F)(F)F)cc3)cccc2nn1C(C)C.[Na+].[OH-].
What is the InChIKey of sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
The InChIKey is PVJFNCVXARKPFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F3N2O2.C19H17F3N2O2.Na.H2O/c1-12(2)25-18(19(26)27-3)17-14(5-4-6-16(17)24-25)11-13-7-9-15(10-8-13)20(21,22)23;1-11(2)24-17(18(25)26)16-13(4-3-5-15(16)23-24)10-12-6-8-14(9-7-12)19(20,21)22;;/h4-10,12H,11H2,1-3H3;3-9,11H,10H2,1-2H3,(H,25,26);;1H2/q;;+1;/p-1.
What are the key properties of sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide?
sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide has a molecular weight of 778.73 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;2-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 167645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).