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

C23H30N6O3 — CID 92691402

IUPAC(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O3/c1-16-20-17(2)28(19-8-5-4-6-9-19)26-21(20)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)/t18-/m0/s1
InChIKeyVUPLVJSVGAMJQZ-SFHVURJKSA-N
MW438.53 g/mol
LogP1.60
Rot. Bonds7

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

(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 92691402) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
PubChem CID92691402
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H30N6O3/c1-16-20-17(2)28(19-8-5-4-6-9-19)26-21(20)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)/t18-/m0/s1
InChIKeyVUPLVJSVGAMJQZ-SFHVURJKSA-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

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 53090890
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691421
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 92505432
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
5-chloro-3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylpyrazole-4-carboxamide
CID 51155914
3,4-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919653
(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92505460
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 46279373
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 20919879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide (CID 92691402) is (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide is Cc1nn([C@@H](C)C(=O)NCCCN2CCOCC2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
The InChIKey is VUPLVJSVGAMJQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16-20-17(2)28(19-8-5-4-6-9-19)26-21(20)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)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide?
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-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 (2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 92691402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).