4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one

C19H20ClN4O+ — CID 6987170

IUPAC4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12
InChIInChI=1S/C19H19ClN4O/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-18-16-3-1-2-4-17(16)19(25)22-21-18/h1-8H,9-13H2,(H,22,25)/p+1
InChIKeyQFULQDFAECXGOG-UHFFFAOYSA-O
MW355.85 g/mol
LogP1.48
Rot. Bonds3

About 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one

4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one (PubChem CID 6987170) has the molecular formula C19H20ClN4O+ and a molecular weight of 355.85 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one
PubChem CID6987170
Molecular FormulaC19H20ClN4O+
Molecular Weight355.85 g/mol
Exact Mass355.13
IUPAC Name4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12
InChIInChI=1S/C19H19ClN4O/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-18-16-3-1-2-4-17(16)19(25)22-21-18/h1-8H,9-13H2,(H,22,25)/p+1
InChIKeyQFULQDFAECXGOG-UHFFFAOYSA-O
XLogP1.48
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one (CID 6987170) is 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2ccccc12.
What is the InChIKey of 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is QFULQDFAECXGOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN4O/c20-14-5-7-15(8-6-14)24-11-9-23(10-12-24)13-18-16-3-1-2-4-17(16)19(25)22-21-18/h1-8H,9-13H2,(H,22,25)/p+1.
What are the key properties of 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one?
4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 355.85 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 6987170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).