ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C27H30N4O4S — CID 46279263

IUPACethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccccc1)N(CCc1ccc(SC)cc1)C2=O
InChIInChI=1S/C27H30N4O4S/c1-4-35-25(33)22-16-23-24(32)30(15-14-19-10-12-21(36-3)13-11-19)27(2,18-31(23)29-22)26(34)28-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,34)
InChIKeyACZKAYYKCKQIOA-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.56
Rot. Bonds9

About ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279263) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279263
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Nameethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccccc1)N(CCc1ccc(SC)cc1)C2=O
InChIInChI=1S/C27H30N4O4S/c1-4-35-25(33)22-16-23-24(32)30(15-14-19-10-12-21(36-3)13-11-19)27(2,18-31(23)29-22)26(34)28-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,34)
InChIKeyACZKAYYKCKQIOA-UHFFFAOYSA-N
XLogP3.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (6R)-6-(benzylcarbamoyl)-6-methyl-4-oxo-5-(3-phenylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745083
ethyl (6R)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-5-(2-thiophen-2-ylethyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745261
ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(3-phenylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260978
ethyl (6S)-6-(benzylcarbamoyl)-5-(3,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745096
methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744658
ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279336
ethyl (6R)-5-[2-(furan-2-yl)ethyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745167
ethyl (6R)-5-(3-ethylphenyl)-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745259
(6S)-N-benzyl-2-(4-methoxyphenyl)-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739361
ethyl 5-cyclopropyl-6-methyl-6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279330
ethyl (6R)-5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745163
ethyl 5-[(2-fluorophenyl)methyl]-6-[(2-methoxyphenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279279

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279263) is ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccccc1)N(CCc1ccc(SC)cc1)C2=O.
What is the InChIKey of ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ACZKAYYKCKQIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-4-35-25(33)22-16-23-24(32)30(15-14-19-10-12-21(36-3)13-11-19)27(2,18-31(23)29-22)26(34)28-17-20-8-6-5-7-9-20/h5-13,16H,4,14-15,17-18H2,1-3H3,(H,28,34).
What are the key properties of ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(benzylcarbamoyl)-6-methyl-5-[2-(4-methylsulfanylphenyl)ethyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).