4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one

C17H19ClN4O2 — CID 2991691

IUPAC4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESCc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2/c1-12-3-5-13(6-4-12)16(23)22-9-7-21(8-10-22)14-11-19-20(2)17(24)15(14)18/h3-6,11H,7-10H2,1-2H3
InChIKeyKMUPQJFIVOZFRB-UHFFFAOYSA-N
MW346.82 g/mol
LogP1.70
Rot. Bonds2

About 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one

4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 2991691) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one
PubChem CID2991691
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESCc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2/c1-12-3-5-13(6-4-12)16(23)22-9-7-21(8-10-22)14-11-19-20(2)17(24)15(14)18/h3-6,11H,7-10H2,1-2H3
InChIKeyKMUPQJFIVOZFRB-UHFFFAOYSA-N
XLogP1.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one (CID 2991691) is 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one is Cc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1.
What is the InChIKey of 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is KMUPQJFIVOZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12-3-5-13(6-4-12)16(23)22-9-7-21(8-10-22)14-11-19-20(2)17(24)15(14)18/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one?
4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 346.82 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 2991691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).