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

C16H17ClN4O2 — CID 138483781

IUPAC5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeyHUIUBDVOLODTJI-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.58
Rot. Bonds3

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

5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483781) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483781
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeyHUIUBDVOLODTJI-UHFFFAOYSA-N
XLogP1.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.58
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-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483781) is 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is HUIUBDVOLODTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-21-7-6-20(10-14(21)22)13-8-18-19-16(23)15(13)17/h2-5,8H,6-7,9-10H2,1H3,(H,19,23).
What are the key properties of 5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 332.79 g/mol, XLogP of 1.58, 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-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).