ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C26H27ClN4O4 — CID 46279322

About ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279322) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 46279322
• Molecular Formula: C26H27ClN4O4
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.17
• IUPAC Name: ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(C)cc1)N(c1cccc(Cl)c1C)C2=O
• InChI: InChI=1S/C26H27ClN4O4/c1-5-35-24(33)20-13-22-23(32)31(21-8-6-7-19(27)17(21)3)26(4,15-30(22)29-20)25(34)28-14-18-11-9-16(2)10-12-18/h6-13H,5,14-15H2,1-4H3,(H,28,34)
• InChIKey: UWWVGGSQZPKDMC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279322) is ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(C)cc1)N(c1cccc(Cl)c1C)C2=O.

What is the InChIKey of ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is UWWVGGSQZPKDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-5-35-24(33)20-13-22-23(32)31(21-8-6-7-19(27)17(21)3)26(4,15-30(22)29-20)25(34)28-14-18-11-9-16(2)10-12-18/h6-13H,5,14-15H2,1-4H3,(H,28,34).

What are the key properties of ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 494.98 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chloro-2-methylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).