1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid

C21H19F3N4O2 — CID 118251576

IUPAC1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid
SMILESCC(C)CC(c1cc(C(F)(F)F)cc2cn[nH]c12)n1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O2/c1-11(2)5-18(28-17-4-3-12(20(29)30)6-13(17)10-26-28)16-8-15(21(22,23)24)7-14-9-25-27-19(14)16/h3-4,6-11,18H,5H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyQXPVCDWTKJBQLS-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.27
Rot. Bonds5

About 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid

1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid (PubChem CID 118251576) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid
PubChem CID118251576
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid
SMILESCC(C)CC(c1cc(C(F)(F)F)cc2cn[nH]c12)n1ncc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O2/c1-11(2)5-18(28-17-4-3-12(20(29)30)6-13(17)10-26-28)16-8-15(21(22,23)24)7-14-9-25-27-19(14)16/h3-4,6-11,18H,5H2,1-2H3,(H,25,27)(H,29,30)
InChIKeyQXPVCDWTKJBQLS-UHFFFAOYSA-N
XLogP5.27
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid?
The IUPAC name of 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid (CID 118251576) is 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid?
The canonical SMILES for 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid is CC(C)CC(c1cc(C(F)(F)F)cc2cn[nH]c12)n1ncc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid?
The InChIKey is QXPVCDWTKJBQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-11(2)5-18(28-17-4-3-12(20(29)30)6-13(17)10-26-28)16-8-15(21(22,23)24)7-14-9-25-27-19(14)16/h3-4,6-11,18H,5H2,1-2H3,(H,25,27)(H,29,30).
What are the key properties of 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid?
1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[5-(trifluoromethyl)-1H-indazol-7-yl]butyl]indazole-5-carboxylic acid is sourced from PubChem (CID 118251576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).