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

C23H29FN4O4 — CID 46260969

IUPACethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H29FN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31)
InChIKeyDGZBHABAKOAKFK-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.78
Rot. Bonds8

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

ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260969) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260969
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H29FN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31)
InChIKeyDGZBHABAKOAKFK-UHFFFAOYSA-N
XLogP2.78
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6S)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734992
ethyl (6R)-5-(4-ethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734937
ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-5-(3-phenylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260978
ethyl (6R)-5-(3-chlorophenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734919
ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260971
ethyl (6S)-5-(2,4-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734922
ethyl 5-(2-methoxy-5-methylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 46260975
(6R)-2-tert-butyl-6-methyl-N-(3-methylbutyl)-5-[(4-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740978
2-N-[(4-fluorophenyl)methyl]-5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278849
ethyl (6S)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734950
ethyl (6R)-5-(1,3-benzodioxol-5-yl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92734949
ethyl (6R)-6-(2-methoxyethylcarbamoyl)-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 92745229

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260969) is ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is DGZBHABAKOAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-5-32-21(30)18-12-19-20(29)27(13-16-6-8-17(24)9-7-16)23(4,14-28(19)26-18)22(31)25-11-10-15(2)3/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,25,31).
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).