(6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

C27H25ClN4O2S — CID 95062429

About (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide

(6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (PubChem CID 95062429) has the molecular formula C27H25ClN4O2S and a molecular weight of 505.04 g/mol. Its IUPAC name is (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• PubChem CID: 95062429
• Molecular Formula: C27H25ClN4O2S
• Molecular Weight: 505.04 g/mol
• Exact Mass: 504.14
• IUPAC Name: (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2cccc(Cl)c2)c1
• InChI: InChI=1S/C27H25ClN4O2S/c1-18-6-3-7-19(12-18)15-29-26(34)27(2)17-32-23(14-22(30-32)24-10-5-11-35-24)25(33)31(27)16-20-8-4-9-21(28)13-20/h3-14H,15-17H2,1-2H3,(H,29,34)/t27-/m0/s1
• InChIKey: HPZOVWHPYAXVKT-MHZLTWQESA-N
• XLogP: 5.30
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.04
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The IUPAC name of (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide (CID 95062429) is (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide.

What is the SMILES notation for (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The canonical SMILES for (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is Cc1cccc(CNC(=O)[C@]2(C)Cn3nc(-c4cccs4)cc3C(=O)N2Cc2cccc(Cl)c2)c1.

What is the InChIKey of (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

The InChIKey is HPZOVWHPYAXVKT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25ClN4O2S/c1-18-6-3-7-19(12-18)15-29-26(34)27(2)17-32-23(14-22(30-32)24-10-5-11-35-24)25(33)31(27)16-20-8-4-9-21(28)13-20/h3-14H,15-17H2,1-2H3,(H,29,34)/t27-/m0/s1.

What are the key properties of (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide?

(6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide has a molecular weight of 505.04 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(3-chlorophenyl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-4-oxo-2-thiophen-2-yl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide is sourced from PubChem (CID 95062429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).