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

C24H32N4O4 — CID 46260971

IUPACethyl 5-(2,5-dimethylphenyl)-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(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-12-16(4)8-9-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31)
InChIKeyULUSWZZCDNJHQA-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260971) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260971
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 5-(2,5-dimethylphenyl)-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(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-12-16(4)8-9-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31)
InChIKeyULUSWZZCDNJHQA-UHFFFAOYSA-N
XLogP3.26
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260971) is ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(2,5-dimethylphenyl)-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(c1cc(C)ccc1C)C2=O.
What is the InChIKey of ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is ULUSWZZCDNJHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-7-32-22(30)18-13-20-21(29)28(19-12-16(4)8-9-17(19)5)24(6,14-27(20)26-18)23(31)25-11-10-15(2)3/h8-9,12-13,15H,7,10-11,14H2,1-6H3,(H,25,31).
What are the key properties of ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethylphenyl)-6-methyl-6-(3-methylbutylcarbamoyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).