(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide

C28H28N6O2 — CID 92875034

IUPAC(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NCCCc2ccccc2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H28N6O2/c1-20-25-24(27(32-18-9-10-19-32)34(31-25)23-15-7-4-8-16-23)28(36)33(30-20)21(2)26(35)29-17-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-16,18-19,21H,11,14,17H2,1-2H3,(H,29,35)/t21-/m0/s1
InChIKeyLOOPMZNVTCOCEQ-NRFANRHFSA-N
MW480.57 g/mol
LogP3.99
Rot. Bonds8

About (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide

(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide (PubChem CID 92875034) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
PubChem CID92875034
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)NCCCc2ccccc2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C28H28N6O2/c1-20-25-24(27(32-18-9-10-19-32)34(31-25)23-15-7-4-8-16-23)28(36)33(30-20)21(2)26(35)29-17-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-16,18-19,21H,11,14,17H2,1-2H3,(H,29,35)/t21-/m0/s1
InChIKeyLOOPMZNVTCOCEQ-NRFANRHFSA-N
XLogP3.99
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.99
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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Related Compounds

2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-propan-2-ylpropanamide
CID 50798889
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanoic acid
CID 92867524
(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
N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350196
(2R)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 92892624
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
CID 92875078
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 46350228
(2S)-N-(3-chloro-4-methylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 92875042
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 92505432
N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350215
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide?
The IUPAC name of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide (CID 92875034) is (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide?
The canonical SMILES for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide is Cc1nn([C@@H](C)C(=O)NCCCc2ccccc2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide?
The InChIKey is LOOPMZNVTCOCEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-20-25-24(27(32-18-9-10-19-32)34(31-25)23-15-7-4-8-16-23)28(36)33(30-20)21(2)26(35)29-17-11-14-22-12-5-3-6-13-22/h3-10,12-13,15-16,18-19,21H,11,14,17H2,1-2H3,(H,29,35)/t21-/m0/s1.
What are the key properties of (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide?
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide has a molecular weight of 480.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 92875034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).