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

C27H26N4O4S — CID 95062390

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

(6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 95062390) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 95062390
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-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)N2c2ccccc2OC)cc1
• InChI: InChI=1S/C27H26N4O4S/c1-27(26(33)28-16-18-10-12-19(34-2)13-11-18)17-30-22(15-20(29-30)24-9-6-14-36-24)25(32)31(27)21-7-4-5-8-23(21)35-3/h4-15H,16-17H2,1-3H3,(H,28,33)/t27-/m0/s1
• InChIKey: UBUMCLOXBSRZPV-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 95062390) is (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

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

The canonical SMILES for (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-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)N2c2ccccc2OC)cc1.

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

The InChIKey is UBUMCLOXBSRZPV-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-27(26(33)28-16-18-10-12-19(34-2)13-11-18)17-30-22(15-20(29-30)24-9-6-14-36-24)25(32)31(27)21-7-4-5-8-23(21)35-3/h4-15H,16-17H2,1-3H3,(H,28,33)/t27-/m0/s1.

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

(6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 95062390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).