2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C22H28N6O2 — CID 20919622

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C22H28N6O2/c1-16-20-17(2)28(18-9-4-3-5-10-18)25-21(20)22(30)27(24-16)15-19(29)23-11-8-14-26-12-6-7-13-26/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,23,29)
InChIKeyVQYSNOHQIIMQNF-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.80
Rot. Bonds7

About 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 20919622) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID20919622
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C22H28N6O2/c1-16-20-17(2)28(18-9-4-3-5-10-18)25-21(20)22(30)27(24-16)15-19(29)23-11-8-14-26-12-6-7-13-26/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,23,29)
InChIKeyVQYSNOHQIIMQNF-UHFFFAOYSA-N
XLogP1.80
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.80
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 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 20919622) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is Cc1nn(CC(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is VQYSNOHQIIMQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-20-17(2)28(18-9-4-3-5-10-18)25-21(20)22(30)27(24-16)15-19(29)23-11-8-14-26-12-6-7-13-26/h3-5,9-10H,6-8,11-15H2,1-2H3,(H,23,29).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 20919622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).