4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one

C21H22ClN3O — CID 52937119

IUPAC4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
SMILESCN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIInChI=1S/C21H22ClN3O/c1-24-11-10-16(13-24)14-25-21(26)19-5-3-2-4-18(19)20(23-25)12-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3
InChIKeyOIZYYUJMNZAXNN-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.59
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one

4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one (PubChem CID 52937119) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
PubChem CID52937119
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
SMILESCN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIInChI=1S/C21H22ClN3O/c1-24-11-10-16(13-24)14-25-21(26)19-5-3-2-4-18(19)20(23-25)12-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3
InChIKeyOIZYYUJMNZAXNN-UHFFFAOYSA-N
XLogP3.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.59
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-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one (CID 52937119) is 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one is CN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one?
The InChIKey is OIZYYUJMNZAXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-24-11-10-16(13-24)14-25-21(26)19-5-3-2-4-18(19)20(23-25)12-15-6-8-17(22)9-7-15/h2-9,16H,10-14H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one?
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one has a molecular weight of 367.88 g/mol, XLogP of 3.59, 4 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-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one is sourced from PubChem (CID 52937119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).