methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C19H23N3O4 — CID 126713341

IUPACmethyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)nn2c1C(=O)NCC2Cc1ccccc1
InChIInChI=1S/C19H23N3O4/c1-3-4-10-26-17-15(19(24)25-2)21-22-14(12-20-18(23)16(17)22)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,23)
InChIKeyJMYZHUPDFGRYIC-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.38
Rot. Bonds7

About methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 126713341) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID126713341
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)nn2c1C(=O)NCC2Cc1ccccc1
InChIInChI=1S/C19H23N3O4/c1-3-4-10-26-17-15(19(24)25-2)21-22-14(12-20-18(23)16(17)22)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,23)
InChIKeyJMYZHUPDFGRYIC-UHFFFAOYSA-N
XLogP2.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 126713341) is methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCCCOc1c(C(=O)OC)nn2c1C(=O)NCC2Cc1ccccc1.
What is the InChIKey of methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is JMYZHUPDFGRYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-4-10-26-17-15(19(24)25-2)21-22-14(12-20-18(23)16(17)22)11-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,23).
What are the key properties of methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-benzyl-3-butoxy-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 126713341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).