ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C22H28N4O5 — CID 92745226

IUPACethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCOC)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C22H28N4O5/c1-6-31-20(28)17-12-18-19(27)26(16-8-7-14(2)15(3)11-16)22(4,13-25(18)24-17)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29)/t22-/m0/s1
InChIKeyUCYJYAFUHIGVGL-QFIPXVFZSA-N
MW428.49 g/mol
LogP1.86
Rot. Bonds7

About ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 92745226) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID92745226
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Nameethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCOC)N(c1ccc(C)c(C)c1)C2=O
InChIInChI=1S/C22H28N4O5/c1-6-31-20(28)17-12-18-19(27)26(16-8-7-14(2)15(3)11-16)22(4,13-25(18)24-17)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29)/t22-/m0/s1
InChIKeyUCYJYAFUHIGVGL-QFIPXVFZSA-N
XLogP1.86
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6S)-6-(benzylcarbamoyl)-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745096
ethyl (6R)-5-(4-ethoxyphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745191
ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745205
ethyl (6R)-5-(3,4-dimethylphenyl)-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744890
ethyl 6-(3-methoxypropylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279295
ethyl (6R)-5-(4-ethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734937
ethyl (6R)-6-(2-methoxyethylcarbamoyl)-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745229
ethyl 5-(3-chloro-4-methylphenyl)-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279274
ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734950
ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734949
ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734919
ethyl 5-(3-fluoro-4-methylphenyl)-6-(heptan-4-ylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 71220143

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 92745226) is ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCCOC)N(c1ccc(C)c(C)c1)C2=O.
What is the InChIKey of ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is UCYJYAFUHIGVGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-6-31-20(28)17-12-18-19(27)26(16-8-7-14(2)15(3)11-16)22(4,13-25(18)24-17)21(29)23-9-10-30-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,23,29)/t22-/m0/s1.
What are the key properties of ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-5-(3,4-dimethylphenyl)-6-(2-methoxyethylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 92745226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).