1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

C24H24N4O4 — CID 24995077

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCOc1cc(-c2ccn[nH]2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H24N4O4/c1-16-15-27(23(30)17-6-4-3-5-7-17)12-13-28(16)24(31)22(29)19-9-8-18(14-21(19)32-2)20-10-11-25-26-20/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyRVYWLAFJFCKXAG-MRXNPFEDSA-N
MW432.48 g/mol
LogP2.64
Rot. Bonds5

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24995077) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24995077
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESCOc1cc(-c2ccn[nH]2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H24N4O4/c1-16-15-27(23(30)17-6-4-3-5-7-17)12-13-28(16)24(31)22(29)19-9-8-18(14-21(19)32-2)20-10-11-25-26-20/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1
InChIKeyRVYWLAFJFCKXAG-MRXNPFEDSA-N
XLogP2.64
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (CID 24995077) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is COc1cc(-c2ccn[nH]2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is RVYWLAFJFCKXAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-16-15-27(23(30)17-6-4-3-5-7-17)12-13-28(16)24(31)22(29)19-9-8-18(14-21(19)32-2)20-10-11-25-26-20/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 432.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24995077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).