ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C25H31ClN4O4 — CID 92744865

About ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92744865) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 92744865
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCC(C)CC1)N(Cc1ccc(Cl)cc1)C2=O
• InChI: InChI=1S/C25H31ClN4O4/c1-4-34-23(32)20-13-21-22(31)29(14-17-7-9-18(26)10-8-17)25(3,15-30(21)28-20)24(33)27-19-11-5-16(2)6-12-19/h7-10,13,16,19H,4-6,11-12,14-15H2,1-3H3,(H,27,33)/t16?,19?,25-/m0/s1
• InChIKey: KHSWGTAEHOJZLA-QKJKHRQNSA-N
• XLogP: 3.82
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92744865) is ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCC(C)CC1)N(Cc1ccc(Cl)cc1)C2=O.

What is the InChIKey of ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is KHSWGTAEHOJZLA-QKJKHRQNSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-4-34-23(32)20-13-21-22(31)29(14-17-7-9-18(26)10-8-17)25(3,15-30(21)28-20)24(33)27-19-11-5-16(2)6-12-19/h7-10,13,16,19H,4-6,11-12,14-15H2,1-3H3,(H,27,33)/t16?,19?,25-/m0/s1.

What are the key properties of ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 487.00 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-5-[(4-chlorophenyl)methyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92744865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).