2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide

C23H30N6O3 — CID 53090890

IUPAC2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCOCC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C23H30N6O3/c1-16-21-20(17(2)28(26-21)19-8-5-4-6-9-19)23(31)29(25-16)18(3)22(30)24-10-7-11-27-12-14-32-15-13-27/h4-6,8-9,18H,7,10-15H2,1-3H3,(H,24,30)
InChIKeyMPCUVFPAZPRZKQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.60
Rot. Bonds7

About 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 53090890) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID53090890
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1nn(C(C)C(=O)NCCCN2CCOCC2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C23H30N6O3/c1-16-21-20(17(2)28(26-21)19-8-5-4-6-9-19)23(31)29(25-16)18(3)22(30)24-10-7-11-27-12-14-32-15-13-27/h4-6,8-9,18H,7,10-15H2,1-3H3,(H,24,30)
InChIKeyMPCUVFPAZPRZKQ-UHFFFAOYSA-N
XLogP1.60
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92691402
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075172
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691421
5-chloro-3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 51155914
(2R)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 92875083
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
N-[3-(azepan-1-yl)propyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514077

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide (CID 53090890) is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide is Cc1nn(C(C)C(=O)NCCCN2CCOCC2)c(=O)c2c(C)n(-c3ccccc3)nc12.
What is the InChIKey of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is MPCUVFPAZPRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16-21-20(17(2)28(26-21)19-8-5-4-6-9-19)23(31)29(25-16)18(3)22(30)24-10-7-11-27-12-14-32-15-13-27/h4-6,8-9,18H,7,10-15H2,1-3H3,(H,24,30).
What are the key properties of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 438.53 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 53090890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).