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

C26H27ClN4O5 — CID 46279274

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

ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279274) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 46279274
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccccc1OC)N(c1ccc(C)c(Cl)c1)C2=O
• InChI: InChI=1S/C26H27ClN4O5/c1-5-36-24(33)20-13-21-23(32)31(18-11-10-16(2)19(27)12-18)26(3,15-30(21)29-20)25(34)28-14-17-8-6-7-9-22(17)35-4/h6-13H,5,14-15H2,1-4H3,(H,28,34)
• InChIKey: SPGVNLNGMGWKHC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 102.76 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	510.98
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279274) is ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

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

The canonical SMILES for ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccccc1OC)N(c1ccc(C)c(Cl)c1)C2=O.

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

The InChIKey is SPGVNLNGMGWKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-5-36-24(33)20-13-21-23(32)31(18-11-10-16(2)19(27)12-18)26(3,15-30(21)29-20)25(34)28-14-17-8-6-7-9-22(17)35-4/h6-13H,5,14-15H2,1-4H3,(H,28,34).

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

ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).