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

C37H33F6N4NaO5 — CID 167559084

IUPACsodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
SMILESCCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C19H17F3N2O2.C18H15F3N2O2.Na.H2O/c1-3-24-15-6-4-5-13(16(15)17(23-24)18(25)26-2)11-12-7-9-14(10-8-12)19(20,21)22;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)10-11-6-8-13(9-7-11)18(19,20)21;;/h4-10H,3,11H2,1-2H3;3-9H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyDKDRBHKCOFVXGK-UHFFFAOYSA-M
MW750.67 g/mol
LogP5.64
Rot. Bonds8

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

sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide (PubChem CID 167559084) has the molecular formula C37H33F6N4NaO5 and a molecular weight of 750.67 g/mol. Its IUPAC name is sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
PubChem CID167559084
Molecular FormulaC37H33F6N4NaO5
Molecular Weight750.67 g/mol
Exact Mass750.23
IUPAC Namesodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide
SMILESCCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-]
InChIInChI=1S/C19H17F3N2O2.C18H15F3N2O2.Na.H2O/c1-3-24-15-6-4-5-13(16(15)17(23-24)18(25)26-2)11-12-7-9-14(10-8-12)19(20,21)22;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)10-11-6-8-13(9-7-11)18(19,20)21;;/h4-10H,3,11H2,1-2H3;3-9H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyDKDRBHKCOFVXGK-UHFFFAOYSA-M
XLogP5.64
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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 1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66871830
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

Frequently Asked Questions

What is the IUPAC name of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide?
The IUPAC name of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide (CID 167559084) is sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide?
The canonical SMILES for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide is CCn1nc(C(=O)O)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.CCn1nc(C(=O)OC)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.[Na+].[OH-].
What is the InChIKey of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide?
The InChIKey is DKDRBHKCOFVXGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F3N2O2.C18H15F3N2O2.Na.H2O/c1-3-24-15-6-4-5-13(16(15)17(23-24)18(25)26-2)11-12-7-9-14(10-8-12)19(20,21)22;1-2-23-14-5-3-4-12(15(14)16(22-23)17(24)25)10-11-6-8-13(9-7-11)18(19,20)21;;/h4-10H,3,11H2,1-2H3;3-9H,2,10H2,1H3,(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide?
sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide has a molecular weight of 750.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylate;hydroxide is sourced from PubChem (CID 167559084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).