1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione

C22H21N5O3 — CID 24995075

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C22H21N5O3/c1-15-14-26(21(29)16-5-3-2-4-6-16)11-12-27(15)22(30)20(28)17-7-8-18(23-13-17)19-9-10-24-25-19/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyQCKHHMCVJMSSSN-OAHLLOKOSA-N
MW403.44 g/mol
LogP2.03
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione (PubChem CID 24995075) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione
PubChem CID24995075
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C22H21N5O3/c1-15-14-26(21(29)16-5-3-2-4-6-16)11-12-27(15)22(30)20(28)17-7-8-18(23-13-17)19-9-10-24-25-19/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyQCKHHMCVJMSSSN-OAHLLOKOSA-N
XLogP2.03
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.03
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-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione (CID 24995075) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione?
The InChIKey is QCKHHMCVJMSSSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15-14-26(21(29)16-5-3-2-4-6-16)11-12-27(15)22(30)20(28)17-7-8-18(23-13-17)19-9-10-24-25-19/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione has a molecular weight of 403.44 g/mol, XLogP of 2.03, 4 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-[6-(1H-pyrazol-5-yl)-3-pyridinyl]ethane-1,2-dione is sourced from PubChem (CID 24995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).