5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one

C21H21ClN4O — CID 2324202

IUPAC5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H21ClN4O/c22-20-19(15-23-26(21(20)27)18-9-5-2-6-10-18)25-13-11-24(12-14-25)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyQKOGQAFXDWZGFP-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.21
Rot. Bonds4

About 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one

5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one (PubChem CID 2324202) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one
PubChem CID2324202
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H21ClN4O/c22-20-19(15-23-26(21(20)27)18-9-5-2-6-10-18)25-13-11-24(12-14-25)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2
InChIKeyQKOGQAFXDWZGFP-UHFFFAOYSA-N
XLogP3.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one (CID 2324202) is 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is QKOGQAFXDWZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-20-19(15-23-26(21(20)27)18-9-5-2-6-10-18)25-13-11-24(12-14-25)16-17-7-3-1-4-8-17/h1-10,15H,11-14,16H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one?
5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 380.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 2324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).