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

C26H34N4O4 — CID 46279232

IUPACethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccccc1C)C2=O
InChIInChI=1S/C26H34N4O4/c1-4-34-24(32)21-15-22-23(31)29(16-19-12-10-9-11-18(19)2)26(3,17-30(22)28-21)25(33)27-20-13-7-5-6-8-14-20/h9-12,15,20H,4-8,13-14,16-17H2,1-3H3,(H,27,33)
InChIKeyLXQDPSLBJPCUDA-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279232) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279232
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccccc1C)C2=O
InChIInChI=1S/C26H34N4O4/c1-4-34-24(32)21-15-22-23(31)29(16-19-12-10-9-11-18(19)2)26(3,17-30(22)28-21)25(33)27-20-13-7-5-6-8-14-20/h9-12,15,20H,4-8,13-14,16-17H2,1-3H3,(H,27,33)
InChIKeyLXQDPSLBJPCUDA-UHFFFAOYSA-N
XLogP3.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(cyclohexylcarbamoyl)-5-[[2-(iodomethyl)phenyl]methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89384213
ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 71220160
ethyl (6R)-5-[(4-chlorophenyl)methyl]-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744924
ethyl 6-(cyclohexylcarbamoyl)-5-(2-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758778
ethyl (6R)-6-(cyclopentylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745026
(6R)-N-cyclohexyl-2-(4-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738954
ethyl 6-(cyclooctylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919511
ethyl 6-(cycloheptylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279205
6-N-cyclopentyl-5-ethyl-6-methyl-2-N-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 50758629
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934
ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919516

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279232) is ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccccc1C)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is LXQDPSLBJPCUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-4-34-24(32)21-15-22-23(31)29(16-19-12-10-9-11-18(19)2)26(3,17-30(22)28-21)25(33)27-20-13-7-5-6-8-14-20/h9-12,15,20H,4-8,13-14,16-17H2,1-3H3,(H,27,33).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cycloheptylcarbamoyl)-6-methyl-5-[(2-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).