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

C24H32N4O4 — CID 46260980

IUPACethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C24H32N4O4/c1-6-32-22(30)19-13-20-21(29)27(14-18-9-7-8-17(4)12-18)24(5,15-28(20)26-19)23(31)25-11-10-16(2)3/h7-9,12-13,16H,6,10-11,14-15H2,1-5H3,(H,25,31)
InChIKeyIEXBOBDVOYFDOI-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.95
Rot. Bonds8

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

ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46260980) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46260980
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nameethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1cccc(C)c1)C2=O
InChIInChI=1S/C24H32N4O4/c1-6-32-22(30)19-13-20-21(29)27(14-18-9-7-8-17(4)12-18)24(5,15-28(20)26-19)23(31)25-11-10-16(2)3/h7-9,12-13,16H,6,10-11,14-15H2,1-5H3,(H,25,31)
InChIKeyIEXBOBDVOYFDOI-UHFFFAOYSA-N
XLogP2.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46260980) is ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCC(C)C)N(Cc1cccc(C)c1)C2=O.
What is the InChIKey of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is IEXBOBDVOYFDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-6-32-22(30)19-13-20-21(29)27(14-18-9-7-8-17(4)12-18)24(5,15-28(20)26-19)23(31)25-11-10-16(2)3/h7-9,12-13,16H,6,10-11,14-15H2,1-5H3,(H,25,31).
What are the key properties of ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-6-(3-methylbutylcarbamoyl)-5-[(3-methylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46260980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).