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

C22H24F2N4O4 — CID 50758806

IUPACethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C22H24F2N4O4/c1-3-32-20(30)16-11-18-19(29)28(17-9-8-13(23)10-15(17)24)22(2,12-27(18)26-16)21(31)25-14-6-4-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,25,31)
InChIKeyLMWWODZQCKCJPL-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.82
Rot. Bonds5

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

ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758806) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758806
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Nameethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1F)C2=O
InChIInChI=1S/C22H24F2N4O4/c1-3-32-20(30)16-11-18-19(29)28(17-9-8-13(23)10-15(17)24)22(2,12-27(18)26-16)21(31)25-14-6-4-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,25,31)
InChIKeyLMWWODZQCKCJPL-UHFFFAOYSA-N
XLogP2.82
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(cyclooctylcarbamoyl)-5-(4-fluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919516
ethyl (6S)-6-(cyclohexylcarbamoyl)-5-(2,4-dimethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744965
ethyl (6R)-6-(cyclopentylcarbamoyl)-6-methyl-5-(2-methylphenyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745026
ethyl (6R)-5-(2-chloro-4-methylphenyl)-6-(cyclohexylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744966
ethyl 6-(cyclohexylcarbamoyl)-5-(2-ethylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50758778
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3-fluoro-4-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734899
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 6-(cyclooctylcarbamoyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 20919533
ethyl (6S)-6-(cyclopentylcarbamoyl)-5-[(2-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 71220160
ethyl (6R)-6-(cyclohexylcarbamoyl)-5-(3,5-dimethoxyphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92744934

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758806) is ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclopentylcarbamoyl)-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)NC1CCCC1)N(c1ccc(F)cc1F)C2=O.
What is the InChIKey of ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is LMWWODZQCKCJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-3-32-20(30)16-11-18-19(29)28(17-9-8-13(23)10-15(17)24)22(2,12-27(18)26-16)21(31)25-14-6-4-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,25,31).
What are the key properties of ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclopentylcarbamoyl)-5-(2,4-difluorophenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).