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

C28H28N4O3S — CID 95062369

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

(6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 95062369) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 95062369
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H28N4O3S/c1-19-6-8-21(9-7-19)17-31-26(33)24-15-23(25-5-4-14-36-25)30-32(24)18-28(31,2)27(34)29-16-20-10-12-22(35-3)13-11-20/h4-15H,16-18H2,1-3H3,(H,29,34)/t28-/m0/s1
• InChIKey: HXSBFERWDITRSN-NDEPHWFRSA-N
• XLogP: 4.66
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 95062369) is (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

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

The canonical SMILES for (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is COc1ccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2ccc(C)cc2)cc1.

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

The InChIKey is HXSBFERWDITRSN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-19-6-8-21(9-7-19)17-31-26(33)24-15-23(25-5-4-14-36-25)30-32(24)18-28(31,2)27(34)29-16-20-10-12-22(35-3)13-11-20/h4-15H,16-18H2,1-3H3,(H,29,34)/t28-/m0/s1.

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

(6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-[(4-methoxyphenyl)methyl]-6-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 95062369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).