1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole

C38H41BrN8O2 — CID 157054276

IUPAC1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole
SMILESCn1ncc2cc(Br)ccc21.Cn1ncc2cc(N3CCN(Cc4ccccc4)C(=O)C3)ccc21.O=C1CNCCN1Cc1ccccc1
InChIInChI=1S/C19H20N4O.C11H14N2O.C8H7BrN2/c1-21-18-8-7-17(11-16(18)12-20-21)22-9-10-23(19(24)14-22)13-15-5-3-2-4-6-15;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-8,11-12H,9-10,13-14H2,1H3;1-5,12H,6-9H2;2-5H,1H3
InChIKeyAAOIYTZPJFIOQS-UHFFFAOYSA-N
MW721.70 g/mol
LogP5.38
Rot. Bonds5

About 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole

1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole (PubChem CID 157054276) has the molecular formula C38H41BrN8O2 and a molecular weight of 721.70 g/mol. Its IUPAC name is 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole.

Molecular Properties

Compound Name1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole
PubChem CID157054276
Molecular FormulaC38H41BrN8O2
Molecular Weight721.70 g/mol
Exact Mass720.25
IUPAC Name1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole
SMILESCn1ncc2cc(Br)ccc21.Cn1ncc2cc(N3CCN(Cc4ccccc4)C(=O)C3)ccc21.O=C1CNCCN1Cc1ccccc1
InChIInChI=1S/C19H20N4O.C11H14N2O.C8H7BrN2/c1-21-18-8-7-17(11-16(18)12-20-21)22-9-10-23(19(24)14-22)13-15-5-3-2-4-6-15;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-8,11-12H,9-10,13-14H2,1H3;1-5,12H,6-9H2;2-5H,1H3
InChIKeyAAOIYTZPJFIOQS-UHFFFAOYSA-N
XLogP5.38
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole?
The IUPAC name of 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole (CID 157054276) is 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole.
What is the SMILES notation for 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole?
The canonical SMILES for 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole is Cn1ncc2cc(Br)ccc21.Cn1ncc2cc(N3CCN(Cc4ccccc4)C(=O)C3)ccc21.O=C1CNCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole?
The InChIKey is AAOIYTZPJFIOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C11H14N2O.C8H7BrN2/c1-21-18-8-7-17(11-16(18)12-20-21)22-9-10-23(19(24)14-22)13-15-5-3-2-4-6-15;14-11-8-12-6-7-13(11)9-10-4-2-1-3-5-10;1-11-8-3-2-7(9)4-6(8)5-10-11/h2-8,11-12H,9-10,13-14H2,1H3;1-5,12H,6-9H2;2-5H,1H3.
What are the key properties of 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole?
1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole has a molecular weight of 721.70 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-methylindazol-5-yl)piperazin-2-one;1-benzylpiperazin-2-one;5-bromo-1-methylindazole is sourced from PubChem (CID 157054276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).