5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C17H19ClN4O2 — CID 138483587

IUPAC5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cccc(C)c1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-11-4-3-5-12(2)13(11)9-22-7-6-21(10-15(22)23)14-8-19-20-17(24)16(14)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,24)
InChIKeyKJMZPIPMPOYAEK-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.89
Rot. Bonds3

About 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483587) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483587
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cccc(C)c1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-11-4-3-5-12(2)13(11)9-22-7-6-21(10-15(22)23)14-8-19-20-17(24)16(14)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,24)
InChIKeyKJMZPIPMPOYAEK-UHFFFAOYSA-N
XLogP1.89
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483587) is 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1cccc(C)c1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is KJMZPIPMPOYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11-4-3-5-12(2)13(11)9-22-7-6-21(10-15(22)23)14-8-19-20-17(24)16(14)18/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,24).
What are the key properties of 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 346.82 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(2,6-dimethylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).