4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole

C21H14Br2ClFN4 — CID 67186495

IUPAC4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole
SMILESBrc1cccc2[nH]ncc12.Fc1cc(Cl)cc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C14H9BrClFN2.C7H5BrN2/c15-13-2-1-3-14-12(13)8-19(18-14)7-9-4-10(16)6-11(17)5-9;8-6-2-1-3-7-5(6)4-9-10-7/h1-6,8H,7H2;1-4H,(H,9,10)
InChIKeyWXZUXKOZLOVSBK-UHFFFAOYSA-N
MW536.63 g/mol
LogP6.97
Rot. Bonds2

About 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole

4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole (PubChem CID 67186495) has the molecular formula C21H14Br2ClFN4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole
PubChem CID67186495
Molecular FormulaC21H14Br2ClFN4
Molecular Weight536.63 g/mol
Exact Mass533.93
IUPAC Name4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole
SMILESBrc1cccc2[nH]ncc12.Fc1cc(Cl)cc(Cn2cc3c(Br)cccc3n2)c1
InChIInChI=1S/C14H9BrClFN2.C7H5BrN2/c15-13-2-1-3-14-12(13)8-19(18-14)7-9-4-10(16)6-11(17)5-9;8-6-2-1-3-7-5(6)4-9-10-7/h1-6,8H,7H2;1-4H,(H,9,10)
InChIKeyWXZUXKOZLOVSBK-UHFFFAOYSA-N
XLogP6.97
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole?
The IUPAC name of 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole (CID 67186495) is 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole.
What is the SMILES notation for 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole?
The canonical SMILES for 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole is Brc1cccc2[nH]ncc12.Fc1cc(Cl)cc(Cn2cc3c(Br)cccc3n2)c1.
What is the InChIKey of 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole?
The InChIKey is WXZUXKOZLOVSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2.C7H5BrN2/c15-13-2-1-3-14-12(13)8-19(18-14)7-9-4-10(16)6-11(17)5-9;8-6-2-1-3-7-5(6)4-9-10-7/h1-6,8H,7H2;1-4H,(H,9,10).
What are the key properties of 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole?
4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole has a molecular weight of 536.63 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-5-fluorophenyl)methyl]indazole;4-bromo-1H-indazole is sourced from PubChem (CID 67186495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).