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

C17H19ClN4O2 — CID 138472351

IUPAC5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-11-5-3-4-6-13(11)12(2)22-8-7-21(10-15(22)23)14-9-19-20-17(24)16(14)18/h3-6,9,12H,7-8,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyGDKGPOWZYWWUSD-LBPRGKRZSA-N
MW346.82 g/mol
LogP2.14
Rot. Bonds3

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

5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472351) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472351
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H19ClN4O2/c1-11-5-3-4-6-13(11)12(2)22-8-7-21(10-15(22)23)14-9-19-20-17(24)16(14)18/h3-6,9,12H,7-8,10H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyGDKGPOWZYWWUSD-LBPRGKRZSA-N
XLogP2.14
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 ≤ 52.14
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-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138472351) is 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is GDKGPOWZYWWUSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-11-5-3-4-6-13(11)12(2)22-8-7-21(10-15(22)23)14-9-19-20-17(24)16(14)18/h3-6,9,12H,7-8,10H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 346.82 g/mol, XLogP of 2.14, 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-[(1S)-1-(2-methylphenyl)ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).