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

C25H27N5O2 — CID 20919686

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H27N5O2/c1-17-22-18(2)29(21-14-8-5-9-15-21)28-23(22)25(32)30(27-17)19(3)24(31)26-16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3,(H,26,31)
InChIKeyRJSBFQPUSAVOHJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.51
Rot. Bonds7

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

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide (PubChem CID 20919686) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide
PubChem CID20919686
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H27N5O2/c1-17-22-18(2)29(21-14-8-5-9-15-21)28-23(22)25(32)30(27-17)19(3)24(31)26-16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3,(H,26,31)
InChIKeyRJSBFQPUSAVOHJ-UHFFFAOYSA-N
XLogP3.51
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.51
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 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide (CID 20919686) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide is Cc1nn(C(C)C(=O)NCCCc2ccccc2)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-phenylpropyl)propanamide?
The InChIKey is RJSBFQPUSAVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-22-18(2)29(21-14-8-5-9-15-21)28-23(22)25(32)30(27-17)19(3)24(31)26-16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,19H,10,13,16H2,1-3H3,(H,26,31).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)propanamide has a molecular weight of 429.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenylpropyl)propanamide is sourced from PubChem (CID 20919686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).