4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde

C21H21N5O2 — CID 155390949

IUPAC4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H21N5O2/c22-21-19(13-18(23-24-21)17-3-1-2-4-20(17)28)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,28H,9-12H2,(H2,22,24)
InChIKeyNRAWMZTXJTVOQA-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.57
Rot. Bonds4

About 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde

4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde (PubChem CID 155390949) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde
PubChem CID155390949
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde
SMILESNc1nnc(-c2ccccc2O)cc1N1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C21H21N5O2/c22-21-19(13-18(23-24-21)17-3-1-2-4-20(17)28)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,28H,9-12H2,(H2,22,24)
InChIKeyNRAWMZTXJTVOQA-UHFFFAOYSA-N
XLogP2.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde (CID 155390949) is 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde is Nc1nnc(-c2ccccc2O)cc1N1CCN(c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde?
The InChIKey is NRAWMZTXJTVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-21-19(13-18(23-24-21)17-3-1-2-4-20(17)28)26-11-9-25(10-12-26)16-7-5-15(14-27)6-8-16/h1-8,13-14,28H,9-12H2,(H2,22,24).
What are the key properties of 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde?
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde has a molecular weight of 375.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 155390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).