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

C23H30N6O2 — CID 20919711

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O2/c1-16-20-17(2)28(19-10-5-4-6-11-19)26-21(20)23(31)29(25-16)18(3)22(30)24-12-9-15-27-13-7-8-14-27/h4-6,10-11,18H,7-9,12-15H2,1-3H3,(H,24,30)
InChIKeyGLSODOVOLLDPPW-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.36
Rot. Bonds7

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

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 20919711) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 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)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID20919711
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O2/c1-16-20-17(2)28(19-10-5-4-6-11-19)26-21(20)23(31)29(25-16)18(3)22(30)24-12-9-15-27-13-7-8-14-27/h4-6,10-11,18H,7-9,12-15H2,1-3H3,(H,24,30)
InChIKeyGLSODOVOLLDPPW-UHFFFAOYSA-N
XLogP2.36
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.36
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)propanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 20919711) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide.
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)propanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide is Cc1nn(C(C)C(=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)propanamide?
The InChIKey is GLSODOVOLLDPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-20-17(2)28(19-10-5-4-6-11-19)26-21(20)23(31)29(25-16)18(3)22(30)24-12-9-15-27-13-7-8-14-27/h4-6,10-11,18H,7-9,12-15H2,1-3H3,(H,24,30).
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)propanamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 422.53 g/mol, XLogP of 2.36, 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)propanamide is sourced from PubChem (CID 20919711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).