1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate

C33H20Cl3F7N4O4 — CID 158930358

IUPAC1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11ClF4N2O2.C16H9Cl2F3N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(18)7-13(9)19;17-10-3-1-8(12(18)6-10)7-23-13-5-9(16(19,20)21)2-4-11(13)14(22-23)15(24)25/h2-7H,8H2,1H3;1-6H,7H2,(H,24,25)
InChIKeyJIYYFEIGJAQXIH-UHFFFAOYSA-N
MW775.89 g/mol
LogP9.79
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate

1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate (PubChem CID 158930358) has the molecular formula C33H20Cl3F7N4O4 and a molecular weight of 775.89 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
PubChem CID158930358
Molecular FormulaC33H20Cl3F7N4O4
Molecular Weight775.89 g/mol
Exact Mass774.04
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H11ClF4N2O2.C16H9Cl2F3N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(18)7-13(9)19;17-10-3-1-8(12(18)6-10)7-23-13-5-9(16(19,20)21)2-4-11(13)14(22-23)15(24)25/h2-7H,8H2,1H3;1-6H,7H2,(H,24,25)
InChIKeyJIYYFEIGJAQXIH-UHFFFAOYSA-N
XLogP9.79
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid 2,3-dihydroxypropyl ester
CID 206432
[4-[1-[(3,5-Dichlorophenyl)methyl]indazole-3-carbonyl]oxy-1,2,5,6-tetrahydroxyhexan-3-yl] 1-[(3,5-dichlorophenyl)methyl]indazole-3-carboxylate
CID 44454047
[(2R,3R)-4-[1-[(3,5-dichlorophenyl)methyl]indazole-3-carbonyl]oxy-2,3-dihydroxybutyl] 1-[(3,5-dichlorophenyl)methyl]indazole-3-carboxylate
CID 44454445
1-(2,4-Dichlorobenzyl)-6-trifluoromethyl-1H-indazole-3-carboxylic Acid methyl ester
CID 11524204
1-[(2,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indazole-3-carboxylic Acid
CID 11567264
Methyl 6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 11573600
Methyl 1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylate
CID 11603415
Methyl 1-[(2,4-dichlorophenyl)methyl]-6-fluoroindazole-3-carboxylate
CID 11631701
Methyl 1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11646737
1-(2,4-Dichlorobenzyl)-6-fluoro-1h-indazole-3-carboxylic acid
CID 11652993
1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazole-3-carboxylic Acid
CID 11667849
Methyl 1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate
CID 11668080

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate (CID 158930358) is 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)ccc12.O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
The InChIKey is JIYYFEIGJAQXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N2O2.C16H9Cl2F3N2O2/c1-26-16(25)15-12-5-3-10(17(20,21)22)6-14(12)24(23-15)8-9-2-4-11(18)7-13(9)19;17-10-3-1-8(12(18)6-10)7-23-13-5-9(16(19,20)21)2-4-11(13)14(22-23)15(24)25/h2-7H,8H2,1H3;1-6H,7H2,(H,24,25).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate?
1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate has a molecular weight of 775.89 g/mol, XLogP of 9.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylic acid;methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carboxylate is sourced from PubChem (CID 158930358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).