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

C16H17ClN4O2 — CID 138484167

IUPAC4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2c(Cl)cn[nH]c2=O)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-20-6-7-21(10-14(20)22)15-13(17)8-18-19-16(15)23/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeyGBFUFEHCPVEREH-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.58
Rot. Bonds3

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

4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138484167) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138484167
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2c(Cl)cn[nH]c2=O)CC1=O
InChIInChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-20-6-7-21(10-14(20)22)15-13(17)8-18-19-16(15)23/h2-5,8H,6-7,9-10H2,1H3,(H,19,23)
InChIKeyGBFUFEHCPVEREH-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 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138484167) is 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2c(Cl)cn[nH]c2=O)CC1=O.
What is the InChIKey of 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is GBFUFEHCPVEREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-11-4-2-3-5-12(11)9-20-6-7-21(10-14(20)22)15-13(17)8-18-19-16(15)23/h2-5,8H,6-7,9-10H2,1H3,(H,19,23).
What are the key properties of 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
4-chloro-5-[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 4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138484167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).