ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C23H27FN4O4 — CID 50758808

IUPACethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H27FN4O4/c1-3-32-21(30)18-12-19-20(29)27(13-15-7-6-8-16(24)11-15)23(2,14-28(19)26-18)22(31)25-17-9-4-5-10-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H,25,31)
InChIKeyYMCGWMPGBXQFDG-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.67
Rot. Bonds6

About ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758808) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758808
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Nameethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(Cc1cccc(F)c1)C2=O
InChIInChI=1S/C23H27FN4O4/c1-3-32-21(30)18-12-19-20(29)27(13-15-7-6-8-16(24)11-15)23(2,14-28(19)26-18)22(31)25-17-9-4-5-10-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H,25,31)
InChIKeyYMCGWMPGBXQFDG-UHFFFAOYSA-N
XLogP2.67
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758808) is ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(Cc1cccc(F)c1)C2=O.
What is the InChIKey of ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is YMCGWMPGBXQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-3-32-21(30)18-12-19-20(29)27(13-15-7-6-8-16(24)11-15)23(2,14-28(19)26-18)22(31)25-17-9-4-5-10-17/h6-8,11-12,17H,3-5,9-10,13-14H2,1-2H3,(H,25,31).
What are the key properties of ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclopentylcarbamoyl)-5-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).