1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione

C25H26ClN5O3 — CID 59007147

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)c(Cl)c1N(C)C
InChIInChI=1S/C25H26ClN5O3/c1-16-15-30(24(33)17-7-5-4-6-8-17)13-14-31(16)25(34)23(32)19-10-9-18(20-11-12-27-28-20)21(26)22(19)29(2)3/h4-12,16H,13-15H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyOSUPGQGNDINDCT-MRXNPFEDSA-N
MW479.97 g/mol
LogP3.35
Rot. Bonds5

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 59007147) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID59007147
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)c(Cl)c1N(C)C
InChIInChI=1S/C25H26ClN5O3/c1-16-15-30(24(33)17-7-5-4-6-8-17)13-14-31(16)25(34)23(32)19-10-9-18(20-11-12-27-28-20)21(26)22(19)29(2)3/h4-12,16H,13-15H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyOSUPGQGNDINDCT-MRXNPFEDSA-N
XLogP3.35
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.35
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-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione (CID 59007147) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-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-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn[nH]2)c(Cl)c1N(C)C.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is OSUPGQGNDINDCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-16-15-30(24(33)17-7-5-4-6-8-17)13-14-31(16)25(34)23(32)19-10-9-18(20-11-12-27-28-20)21(26)22(19)29(2)3/h4-12,16H,13-15H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 479.97 g/mol, XLogP of 3.35, 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-[3-chloro-2-(dimethylamino)-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 59007147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).