2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid

C25H24ClN3O4 — CID 158201244

IUPAC2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid
SMILESC[C@H]1CN(CC(=O)CC(Cc2ccccc2)C(=O)O)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C25H24ClN3O4/c1-16-14-28(15-21(30)12-19(25(32)33)11-17-5-3-2-4-6-17)24(31)23-13-22(27-29(16)23)18-7-9-20(26)10-8-18/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,33)/t16-,19?/m0/s1
InChIKeyGAYPREFPYNFKDA-UCFFOFKASA-N
MW465.94 g/mol
LogP4.12
Rot. Bonds8

About 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid

2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid (PubChem CID 158201244) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid
PubChem CID158201244
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid
SMILESC[C@H]1CN(CC(=O)CC(Cc2ccccc2)C(=O)O)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C25H24ClN3O4/c1-16-14-28(15-21(30)12-19(25(32)33)11-17-5-3-2-4-6-17)24(31)23-13-22(27-29(16)23)18-7-9-20(26)10-8-18/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,33)/t16-,19?/m0/s1
InChIKeyGAYPREFPYNFKDA-UCFFOFKASA-N
XLogP4.12
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid?
The IUPAC name of 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid (CID 158201244) is 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid.
What is the SMILES notation for 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid?
The canonical SMILES for 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid is C[C@H]1CN(CC(=O)CC(Cc2ccccc2)C(=O)O)C(=O)c2cc(-c3ccc(Cl)cc3)nn21.
What is the InChIKey of 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid?
The InChIKey is GAYPREFPYNFKDA-UCFFOFKASA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-16-14-28(15-21(30)12-19(25(32)33)11-17-5-3-2-4-6-17)24(31)23-13-22(27-29(16)23)18-7-9-20(26)10-8-18/h2-10,13,16,19H,11-12,14-15H2,1H3,(H,32,33)/t16-,19?/m0/s1.
What are the key properties of 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid?
2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid has a molecular weight of 465.94 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(7S)-2-(4-chlorophenyl)-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-oxopentanoic acid is sourced from PubChem (CID 158201244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).