(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione

C22H18N4O4 — CID 98271416

IUPAC(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H18N4O4/c1-13-19(15-11-18(27)25(20(15)28)12-14-7-3-2-4-8-14)21(29)26(24-13)22-23-16-9-5-6-10-17(16)30-22/h2-10,15,24H,11-12H2,1H3/t15-/m1/s1
InChIKeyRKFZELGCGRUNTQ-OAHLLOKOSA-N
MW402.41 g/mol
LogP2.66
Rot. Bonds4

About (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione

(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione (PubChem CID 98271416) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione
PubChem CID98271416
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione
SMILESCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H18N4O4/c1-13-19(15-11-18(27)25(20(15)28)12-14-7-3-2-4-8-14)21(29)26(24-13)22-23-16-9-5-6-10-17(16)30-22/h2-10,15,24H,11-12H2,1H3/t15-/m1/s1
InChIKeyRKFZELGCGRUNTQ-OAHLLOKOSA-N
XLogP2.66
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione (CID 98271416) is (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione is Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione?
The InChIKey is RKFZELGCGRUNTQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-13-19(15-11-18(27)25(20(15)28)12-14-7-3-2-4-8-14)21(29)26(24-13)22-23-16-9-5-6-10-17(16)30-22/h2-10,15,24H,11-12H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione?
(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione has a molecular weight of 402.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-benzylpyrrolidine-2,5-dione is sourced from PubChem (CID 98271416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).