ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate

C27H35N5O5 — CID 92744448

About ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate

ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate (PubChem CID 92744448) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate
• PubChem CID: 92744448
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate
• SMILES: CCCCN1C(=O)c2cc(C(=O)Nc3cccc(C(=O)OCC)c3)nn2C[C@@]1(C)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H35N5O5/c1-4-6-14-31-24(34)22-16-21(23(33)28-20-13-9-10-18(15-20)25(35)37-5-2)30-32(22)17-27(31,3)26(36)29-19-11-7-8-12-19/h9-10,13,15-16,19H,4-8,11-12,14,17H2,1-3H3,(H,28,33)(H,29,36)/t27-/m0/s1
• InChIKey: GUTZPOJDCHNVDL-MHZLTWQESA-N
• XLogP: 3.39
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate (CID 92744448) is ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate is CCCCN1C(=O)c2cc(C(=O)Nc3cccc(C(=O)OCC)c3)nn2C[C@@]1(C)C(=O)NC1CCCC1.

What is the InChIKey of ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate?

The InChIKey is GUTZPOJDCHNVDL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N5O5/c1-4-6-14-31-24(34)22-16-21(23(33)28-20-13-9-10-18(15-20)25(35)37-5-2)30-32(22)17-27(31,3)26(36)29-19-11-7-8-12-19/h9-10,13,15-16,19H,4-8,11-12,14,17H2,1-3H3,(H,28,33)(H,29,36)/t27-/m0/s1.

What are the key properties of ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate?

ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 509.61 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(6S)-5-butyl-6-(cyclopentylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92744448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).