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

C27H36N4O5 — CID 20919533

IUPACethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1cc(C)ccc1OC)C2=O
InChIInChI=1S/C27H36N4O5/c1-5-36-25(33)20-16-22-24(32)31(21-15-18(2)13-14-23(21)35-4)27(3,17-30(22)29-20)26(34)28-19-11-9-7-6-8-10-12-19/h13-16,19H,5-12,17H2,1-4H3,(H,28,34)
InChIKeyYYBMJQXUEGSNMT-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 20919533) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID20919533
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nameethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1cc(C)ccc1OC)C2=O
InChIInChI=1S/C27H36N4O5/c1-5-36-25(33)20-16-22-24(32)31(21-15-18(2)13-14-23(21)35-4)27(3,17-30(22)29-20)26(34)28-19-11-9-7-6-8-10-12-19/h13-16,19H,5-12,17H2,1-4H3,(H,28,34)
InChIKeyYYBMJQXUEGSNMT-UHFFFAOYSA-N
XLogP4.03
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744966
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934
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
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
ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744840
ethyl 5-(2-methoxy-5-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260975
methyl (6R)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744630
ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758806
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-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 20919533) is ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1cc(C)ccc1OC)C2=O.
What is the InChIKey of ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is YYBMJQXUEGSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-5-36-25(33)20-16-22-24(32)31(21-15-18(2)13-14-23(21)35-4)27(3,17-30(22)29-20)26(34)28-19-11-9-7-6-8-10-12-19/h13-16,19H,5-12,17H2,1-4H3,(H,28,34).
What are the key properties of ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 20919533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).