1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane

C18H24Br3N9 — CID 22498093

IUPAC1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane
SMILESBrc1cn[nH]c1CN1CCN(Cc2[nH]ncc2Br)CCN(Cc2[nH]ncc2Br)CC1
InChIInChI=1S/C18H24Br3N9/c19-13-7-22-25-16(13)10-28-1-2-29(11-17-14(20)8-23-26-17)5-6-30(4-3-28)12-18-15(21)9-24-27-18/h7-9H,1-6,10-12H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyWOYVZANIEZNPNN-UHFFFAOYSA-N
MW606.17 g/mol
LogP2.96
Rot. Bonds6

About 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane

1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane (PubChem CID 22498093) has the molecular formula C18H24Br3N9 and a molecular weight of 606.17 g/mol. Its IUPAC name is 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane
PubChem CID22498093
Molecular FormulaC18H24Br3N9
Molecular Weight606.17 g/mol
Exact Mass602.97
IUPAC Name1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane
SMILESBrc1cn[nH]c1CN1CCN(Cc2[nH]ncc2Br)CCN(Cc2[nH]ncc2Br)CC1
InChIInChI=1S/C18H24Br3N9/c19-13-7-22-25-16(13)10-28-1-2-29(11-17-14(20)8-23-26-17)5-6-30(4-3-28)12-18-15(21)9-24-27-18/h7-9H,1-6,10-12H2,(H,22,25)(H,23,26)(H,24,27)
InChIKeyWOYVZANIEZNPNN-UHFFFAOYSA-N
XLogP2.96
TPSA95.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.17
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane?
The IUPAC name of 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane (CID 22498093) is 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane is Brc1cn[nH]c1CN1CCN(Cc2[nH]ncc2Br)CCN(Cc2[nH]ncc2Br)CC1.
What is the InChIKey of 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane?
The InChIKey is WOYVZANIEZNPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br3N9/c19-13-7-22-25-16(13)10-28-1-2-29(11-17-14(20)8-23-26-17)5-6-30(4-3-28)12-18-15(21)9-24-27-18/h7-9H,1-6,10-12H2,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane?
1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane has a molecular weight of 606.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris[(4-bromo-1H-pyrazol-5-yl)methyl]-1,4,7-triazonane is sourced from PubChem (CID 22498093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).