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

C25H31FN4O4 — CID 46279224

IUPACethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-3-34-23(32)20-14-21-22(31)29(15-17-10-12-18(26)13-11-17)25(2,16-30(21)28-20)24(33)27-19-8-6-4-5-7-9-19/h10-14,19H,3-9,15-16H2,1-2H3,(H,27,33)
InChIKeyZRVGLHXXAPGFLE-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.45
Rot. Bonds6

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

ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279224) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279224
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C25H31FN4O4/c1-3-34-23(32)20-14-21-22(31)29(15-17-10-12-18(26)13-11-17)25(2,16-30(21)28-20)24(33)27-19-8-6-4-5-7-9-19/h10-14,19H,3-9,15-16H2,1-2H3,(H,27,33)
InChIKeyZRVGLHXXAPGFLE-UHFFFAOYSA-N
XLogP3.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
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ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
US11072607, Example #5
CID 134607442
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
ethyl 5-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
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(2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]-5-morpholin-4-yl-5-oxopentanoic acid
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diethyl 1-[2-[4-methoxycarbonyl-4-(N-propanoylanilino)piperidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
CID 14879869
Ethyl 6-(cycloheptylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260938
Ethyl 6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260942

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279224) is ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ZRVGLHXXAPGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-3-34-23(32)20-14-21-22(31)29(15-17-10-12-18(26)13-11-17)25(2,16-30(21)28-20)24(33)27-19-8-6-4-5-7-9-19/h10-14,19H,3-9,15-16H2,1-2H3,(H,27,33).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cycloheptylcarbamoyl)-5-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).