4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one

C22H24ClN3O — CID 52937223

IUPAC4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
SMILESCN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H24ClN3O/c1-25-13-4-5-18(25)12-14-26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyHNLNXYUSMGCHFW-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.12
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one (PubChem CID 52937223) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
PubChem CID52937223
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
SMILESCN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H24ClN3O/c1-25-13-4-5-18(25)12-14-26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKeyHNLNXYUSMGCHFW-UHFFFAOYSA-N
XLogP4.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one (CID 52937223) is 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one is CN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one?
The InChIKey is HNLNXYUSMGCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(25)12-14-26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one has a molecular weight of 381.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one is sourced from PubChem (CID 52937223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).