2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

C27H25ClN4O — CID 58378947

IUPAC2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H25ClN4O/c1-19-18-31(25(33)17-20-11-13-22(28)14-12-20)15-16-32(19)27-24-10-6-5-9-23(24)26(29-30-27)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3/t19-/m0/s1
InChIKeyVBZVWJPLXOIFIW-IBGZPJMESA-N
MW456.98 g/mol
LogP5.23
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 58378947) has the molecular formula C27H25ClN4O and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID58378947
Molecular FormulaC27H25ClN4O
Molecular Weight456.98 g/mol
Exact Mass456.17
IUPAC Name2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H25ClN4O/c1-19-18-31(25(33)17-20-11-13-22(28)14-12-20)15-16-32(19)27-24-10-6-5-9-23(24)26(29-30-27)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3/t19-/m0/s1
InChIKeyVBZVWJPLXOIFIW-IBGZPJMESA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58379051
4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379040
4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
CID 158180063
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
[(3R)-3-methyl-4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]-phenylmethanone
CID 46891200
4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
CID 159862942
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
1-(2-methyl-4-phenylpiperazin-1-yl)-4-phenylphthalazine
CID 91098863
(3S)-N-(4-fluorophenyl)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 46198404
[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25224529
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 58378947) is 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is VBZVWJPLXOIFIW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25ClN4O/c1-19-18-31(25(33)17-20-11-13-22(28)14-12-20)15-16-32(19)27-24-10-6-5-9-23(24)26(29-30-27)21-7-3-2-4-8-21/h2-14,19H,15-18H2,1H3/t19-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 456.98 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58378947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).