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

C25H31FN4O4 — CID 20919516

IUPACethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-3-34-23(32)20-15-21-22(31)30(19-13-11-17(26)12-14-19)25(2,16-29(21)28-20)24(33)27-18-9-7-5-4-6-8-10-18/h11-15,18H,3-10,16H2,1-2H3,(H,27,33)
InChIKeyOGOPLLPYKKSELC-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.85
Rot. Bonds5

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

ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 20919516) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID20919516
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nameethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-3-34-23(32)20-15-21-22(31)30(19-13-11-17(26)12-14-19)25(2,16-29(21)28-20)24(33)27-18-9-7-5-4-6-8-10-18/h11-15,18H,3-10,16H2,1-2H3,(H,27,33)
InChIKeyOGOPLLPYKKSELC-UHFFFAOYSA-N
XLogP3.85
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(4-ethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744952
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734899
ethyl 5-(4-acetamidophenyl)-6-(cycloheptylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46279236
ethyl (6R)-6-(cycloheptylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744840
ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758806
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-(3-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744975
ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
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 5-[4-(iodomethyl)phenyl]-6-methyl-6-[(4-methylcyclohexyl)carbamoyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 89338873
ethyl 6-(cyclooctylcarbamoyl)-5-(2,3-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919511

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 20919516) is ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCCC1)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is OGOPLLPYKKSELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-3-34-23(32)20-15-21-22(31)30(19-13-11-17(26)12-14-19)25(2,16-29(21)28-20)24(33)27-18-9-7-5-4-6-8-10-18/h11-15,18H,3-10,16H2,1-2H3,(H,27,33).
What are the key properties of ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 20919516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).