1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone

C18H22N4O2 — CID 122507942

IUPAC1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C(C)CNC(c2ccccc2O)C1(C)c1ccnnc1
InChIInChI=1S/C18H22N4O2/c1-12-10-19-17(15-6-4-5-7-16(15)24)18(3,22(12)13(2)23)14-8-9-20-21-11-14/h4-9,11-12,17,19,24H,10H2,1-3H3
InChIKeyKMHQCMGJNZXQRU-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.98
Rot. Bonds2

About 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone

1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone (PubChem CID 122507942) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone
PubChem CID122507942
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C(C)CNC(c2ccccc2O)C1(C)c1ccnnc1
InChIInChI=1S/C18H22N4O2/c1-12-10-19-17(15-6-4-5-7-16(15)24)18(3,22(12)13(2)23)14-8-9-20-21-11-14/h4-9,11-12,17,19,24H,10H2,1-3H3
InChIKeyKMHQCMGJNZXQRU-UHFFFAOYSA-N
XLogP1.98
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone (CID 122507942) is 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone is CC(=O)N1C(C)CNC(c2ccccc2O)C1(C)c1ccnnc1.
What is the InChIKey of 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone?
The InChIKey is KMHQCMGJNZXQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-10-19-17(15-6-4-5-7-16(15)24)18(3,22(12)13(2)23)14-8-9-20-21-11-14/h4-9,11-12,17,19,24H,10H2,1-3H3.
What are the key properties of 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone?
1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyphenyl)-2,6-dimethyl-2-pyridazin-4-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 122507942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).