1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one

C21H22N4O — CID 3155244

IUPAC1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O/c1-2-19(26)24-12-14-25(15-13-24)21-18-11-7-6-10-17(18)20(22-23-21)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyMRBWZUCMPIXBMZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.36
Rot. Bonds3

About 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one

1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one (PubChem CID 3155244) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one
PubChem CID3155244
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O/c1-2-19(26)24-12-14-25(15-13-24)21-18-11-7-6-10-17(18)20(22-23-21)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyMRBWZUCMPIXBMZ-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one (CID 3155244) is 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MRBWZUCMPIXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-19(26)24-12-14-25(15-13-24)21-18-11-7-6-10-17(18)20(22-23-21)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3.
What are the key properties of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?
1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).