5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

C22H36N6O3 — CID 46278861

IUPAC5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCCN3CCCC3)cc2C(=O)N1C
InChIInChI=1S/C22H36N6O3/c1-16(2)8-10-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-9-7-13-27-11-5-6-12-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)
InChIKeyQSDGOFXETJCTEM-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.11
Rot. Bonds9

About 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide

5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (PubChem CID 46278861) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.

Molecular Properties

Compound Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
PubChem CID46278861
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
SMILESCC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCCN3CCCC3)cc2C(=O)N1C
InChIInChI=1S/C22H36N6O3/c1-16(2)8-10-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-9-7-13-27-11-5-6-12-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31)
InChIKeyQSDGOFXETJCTEM-UHFFFAOYSA-N
XLogP1.11
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.11
H-Bond Donors ≤ 52
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 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The IUPAC name of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide (CID 46278861) is 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide.
What is the SMILES notation for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The canonical SMILES for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCCN3CCCC3)cc2C(=O)N1C.
What is the InChIKey of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
The InChIKey is QSDGOFXETJCTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-16(2)8-10-24-21(31)22(3)15-28-18(20(30)26(22)4)14-17(25-28)19(29)23-9-7-13-27-11-5-6-12-27/h14,16H,5-13,15H2,1-4H3,(H,23,29)(H,24,31).
What are the key properties of 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide?
5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide has a molecular weight of 432.57 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-6-N-(3-methylbutyl)-4-oxo-2-N-(3-pyrrolidin-1-ylpropyl)-7H-pyrazolo[1,5-a]pyrazine-2,6-dicarboxamide is sourced from PubChem (CID 46278861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).