(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C30H30N4O3S — CID 92739361

About (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 92739361) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 92739361
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: COc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(Cc2ccc(SC)cc2)C3=O)cc1
• InChI: InChI=1S/C30H30N4O3S/c1-30(29(36)31-18-21-7-5-4-6-8-21)20-34-27(17-26(32-34)23-11-13-24(37-2)14-12-23)28(35)33(30)19-22-9-15-25(38-3)16-10-22/h4-17H,18-20H2,1-3H3,(H,31,36)/t30-/m0/s1
• InChIKey: QMMIEQMAGCKVIB-PMERELPUSA-N
• XLogP: 5.01
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 92739361) is (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1ccc(-c2cc3n(n2)C[C@@](C)(C(=O)NCc2ccccc2)N(Cc2ccc(SC)cc2)C3=O)cc1.

What is the InChIKey of (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is QMMIEQMAGCKVIB-PMERELPUSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-30(29(36)31-18-21-7-5-4-6-8-21)20-34-27(17-26(32-34)23-11-13-24(37-2)14-12-23)28(35)33(30)19-22-9-15-25(38-3)16-10-22/h4-17H,18-20H2,1-3H3,(H,31,36)/t30-/m0/s1.

What are the key properties of (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 92739361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).