3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole

C12H15BrN4 — CID 117475751

IUPAC3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole
SMILESBrc1[nH]nc2cccc(CN3CCNCC3)c12
InChIInChI=1S/C12H15BrN4/c13-12-11-9(2-1-3-10(11)15-16-12)8-17-6-4-14-5-7-17/h1-3,14H,4-8H2,(H,15,16)
InChIKeyXFVDGRYMPZWOHA-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.73
Rot. Bonds2

About 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole

3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole (PubChem CID 117475751) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole.

Molecular Properties

Compound Name3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole
PubChem CID117475751
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole
SMILESBrc1[nH]nc2cccc(CN3CCNCC3)c12
InChIInChI=1S/C12H15BrN4/c13-12-11-9(2-1-3-10(11)15-16-12)8-17-6-4-14-5-7-17/h1-3,14H,4-8H2,(H,15,16)
InChIKeyXFVDGRYMPZWOHA-UHFFFAOYSA-N
XLogP1.73
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-piperidin-4-yl-2H-indazole
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2-ethyl-6-(piperazin-1-ylmethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole?
The IUPAC name of 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole (CID 117475751) is 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole.
What is the SMILES notation for 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole?
The canonical SMILES for 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole is Brc1[nH]nc2cccc(CN3CCNCC3)c12.
What is the InChIKey of 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole?
The InChIKey is XFVDGRYMPZWOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c13-12-11-9(2-1-3-10(11)15-16-12)8-17-6-4-14-5-7-17/h1-3,14H,4-8H2,(H,15,16).
What are the key properties of 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole?
3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole has a molecular weight of 295.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(piperazin-1-ylmethyl)-2H-indazole is sourced from PubChem (CID 117475751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).