4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole

C22H15Br2F3N4 — CID 67187600

IUPAC4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
SMILESBrc1cccc2[nH]ncc12.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C15H10BrF3N2.C7H5BrN2/c16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19;8-6-2-1-3-7-5(6)4-9-10-7/h1-7,9H,8H2;1-4H,(H,9,10)
InChIKeyBWUJZETVBPGDEL-UHFFFAOYSA-N
MW552.19 g/mol
LogP7.19
Rot. Bonds2

About 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole

4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole (PubChem CID 67187600) has the molecular formula C22H15Br2F3N4 and a molecular weight of 552.19 g/mol. Its IUPAC name is 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole.

Molecular Properties

Compound Name4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
PubChem CID67187600
Molecular FormulaC22H15Br2F3N4
Molecular Weight552.19 g/mol
Exact Mass549.96
IUPAC Name4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
SMILESBrc1cccc2[nH]ncc12.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C15H10BrF3N2.C7H5BrN2/c16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19;8-6-2-1-3-7-5(6)4-9-10-7/h1-7,9H,8H2;1-4H,(H,9,10)
InChIKeyBWUJZETVBPGDEL-UHFFFAOYSA-N
XLogP7.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.19
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The IUPAC name of 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole (CID 67187600) is 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole.
What is the SMILES notation for 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The canonical SMILES for 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole is Brc1cccc2[nH]ncc12.FC(F)(F)c1cccc(Cn2cc3c(Br)cccc3n2)c1.
What is the InChIKey of 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
The InChIKey is BWUJZETVBPGDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2.C7H5BrN2/c16-13-5-2-6-14-12(13)9-21(20-14)8-10-3-1-4-11(7-10)15(17,18)19;8-6-2-1-3-7-5(6)4-9-10-7/h1-7,9H,8H2;1-4H,(H,9,10).
What are the key properties of 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole?
4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole has a molecular weight of 552.19 g/mol, XLogP of 7.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indazole;4-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole is sourced from PubChem (CID 67187600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).