5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole

C23H29BrN6 — CID 69105747

IUPAC5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole
SMILESCc1nn(C)c2ccc(Br)cc12.Cc1nn(C)c2ccc(N3CCN[C@H](C)C3)cc12
InChIInChI=1S/C14H20N4.C9H9BrN2/c1-10-9-18(7-6-15-10)12-4-5-14-13(8-12)11(2)16-17(14)3;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h4-5,8,10,15H,6-7,9H2,1-3H3;3-5H,1-2H3/t10-;/m1./s1
InChIKeySHQPTKSLJCUWRX-HNCPQSOCSA-N
MW469.43 g/mol
LogP4.32
Rot. Bonds1

About 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole

5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole (PubChem CID 69105747) has the molecular formula C23H29BrN6 and a molecular weight of 469.43 g/mol. Its IUPAC name is 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole.

Molecular Properties

Compound Name5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole
PubChem CID69105747
Molecular FormulaC23H29BrN6
Molecular Weight469.43 g/mol
Exact Mass468.16
IUPAC Name5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole
SMILESCc1nn(C)c2ccc(Br)cc12.Cc1nn(C)c2ccc(N3CCN[C@H](C)C3)cc12
InChIInChI=1S/C14H20N4.C9H9BrN2/c1-10-9-18(7-6-15-10)12-4-5-14-13(8-12)11(2)16-17(14)3;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h4-5,8,10,15H,6-7,9H2,1-3H3;3-5H,1-2H3/t10-;/m1./s1
InChIKeySHQPTKSLJCUWRX-HNCPQSOCSA-N
XLogP4.32
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole?
The IUPAC name of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole (CID 69105747) is 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole.
What is the SMILES notation for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole?
The canonical SMILES for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole is Cc1nn(C)c2ccc(Br)cc12.Cc1nn(C)c2ccc(N3CCN[C@H](C)C3)cc12.
What is the InChIKey of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole?
The InChIKey is SHQPTKSLJCUWRX-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H20N4.C9H9BrN2/c1-10-9-18(7-6-15-10)12-4-5-14-13(8-12)11(2)16-17(14)3;1-6-8-5-7(10)3-4-9(8)12(2)11-6/h4-5,8,10,15H,6-7,9H2,1-3H3;3-5H,1-2H3/t10-;/m1./s1.
What are the key properties of 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole?
5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole has a molecular weight of 469.43 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethylindazole;1,3-dimethyl-5-[(3R)-3-methylpiperazin-1-yl]indazole is sourced from PubChem (CID 69105747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).