1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone

C23H25N5O2 — CID 137029373

IUPAC1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyXFBSSWRILFNOBS-GOSISDBHSA-N
MW403.49 g/mol
LogP2.71
Rot. Bonds4

About 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone

1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone (PubChem CID 137029373) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
PubChem CID137029373
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m1/s1
InChIKeyXFBSSWRILFNOBS-GOSISDBHSA-N
XLogP2.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone (CID 137029373) is 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3ccccc3O)nnc2N)C[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
The InChIKey is XFBSSWRILFNOBS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21-14-20(25-26-23(21)24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15H2,1H3,(H2,24,26)/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone?
1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone has a molecular weight of 403.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2-benzylpiperazin-1-yl]ethanone is sourced from PubChem (CID 137029373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).