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

C23H30N4O5 — CID 46279299

IUPACethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC)N(c1cc(C)cc(C)c1)C2=O
InChIInChI=1S/C23H30N4O5/c1-6-32-21(29)18-13-19-20(28)27(17-11-15(2)10-16(3)12-17)23(4,14-26(19)25-18)22(30)24-8-7-9-31-5/h10-13H,6-9,14H2,1-5H3,(H,24,30)
InChIKeyQKGSPMXUORAMOY-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.25
Rot. Bonds8

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

ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279299) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279299
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Nameethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC)N(c1cc(C)cc(C)c1)C2=O
InChIInChI=1S/C23H30N4O5/c1-6-32-21(29)18-13-19-20(28)27(17-11-15(2)10-16(3)12-17)23(4,14-26(19)25-18)22(30)24-8-7-9-31-5/h10-13H,6-9,14H2,1-5H3,(H,24,30)
InChIKeyQKGSPMXUORAMOY-UHFFFAOYSA-N
XLogP2.25
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279299) is ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCCCOC)N(c1cc(C)cc(C)c1)C2=O.
What is the InChIKey of ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is QKGSPMXUORAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-6-32-21(29)18-13-19-20(28)27(17-11-15(2)10-16(3)12-17)23(4,14-26(19)25-18)22(30)24-8-7-9-31-5/h10-13H,6-9,14H2,1-5H3,(H,24,30).
What are the key properties of ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dimethylphenyl)-6-(3-methoxypropylcarbamoyl)-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).