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

C22H25FN4O4 — CID 50758979

IUPACmethyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C22H25FN4O4/c1-13-10-14(23)8-9-17(13)27-19(28)18-11-16(20(29)31-3)25-26(18)12-22(27,2)21(30)24-15-6-4-5-7-15/h8-11,15H,4-7,12H2,1-3H3,(H,24,30)
InChIKeyVHWBJKNENQGZEB-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.60
Rot. Bonds4

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

methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50758979) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50758979
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1C)C2=O
InChIInChI=1S/C22H25FN4O4/c1-13-10-14(23)8-9-17(13)27-19(28)18-11-16(20(29)31-3)25-26(18)12-22(27,2)21(30)24-15-6-4-5-7-15/h8-11,15H,4-7,12H2,1-3H3,(H,24,30)
InChIKeyVHWBJKNENQGZEB-UHFFFAOYSA-N
XLogP2.60
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50758979) is methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CC(C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1C)C2=O.
What is the InChIKey of methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is VHWBJKNENQGZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-13-10-14(23)8-9-17(13)27-19(28)18-11-16(20(29)31-3)25-26(18)12-22(27,2)21(30)24-15-6-4-5-7-15/h8-11,15H,4-7,12H2,1-3H3,(H,24,30).
What are the key properties of methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopentylcarbamoyl)-5-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50758979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).