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

C24H28F2N4O4 — CID 46260946

IUPACethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C24H28F2N4O4/c1-3-34-22(32)18-13-20-21(31)30(19-11-10-15(25)12-17(19)26)24(2,14-29(20)28-18)23(33)27-16-8-6-4-5-7-9-16/h10-13,16H,3-9,14H2,1-2H3,(H,27,33)
InChIKeyOKZXJPYOTLEUSM-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.60
Rot. Bonds5

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

ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260946) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260946
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Nameethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C24H28F2N4O4/c1-3-34-22(32)18-13-20-21(31)30(19-11-10-15(25)12-17(19)26)24(2,14-29(20)28-18)23(33)27-16-8-6-4-5-7-9-16/h10-13,16H,3-9,14H2,1-2H3,(H,27,33)
InChIKeyOKZXJPYOTLEUSM-UHFFFAOYSA-N
XLogP3.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
ethyl 3-[(3-fluoro-4-methylanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843011
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
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
Ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260950
Ethyl 5-(4-fluorophenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260959
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260969
Ethyl 5-(3-fluoro-4-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260984

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260946) is ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCCCC1)N(c1ccc(F)cc1F)C2=O.
What is the InChIKey of ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is OKZXJPYOTLEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-3-34-22(32)18-13-20-21(31)30(19-11-10-15(25)12-17(19)26)24(2,14-29(20)28-18)23(33)27-16-8-6-4-5-7-9-16/h10-13,16H,3-9,14H2,1-2H3,(H,27,33).
What are the key properties of ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cycloheptylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).