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

C27H26N6O2 — CID 46350215

IUPACN-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1ccc(NC(=O)C(C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)c(C)c1
InChIInChI=1S/C27H26N6O2/c1-17-12-13-22(18(2)16-17)28-25(34)20(4)32-27(35)23-24(19(3)29-32)30-33(21-10-6-5-7-11-21)26(23)31-14-8-9-15-31/h5-16,20H,1-4H3,(H,28,34)
InChIKeyGJWIQEBCKZETTN-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.50
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (PubChem CID 46350215) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
PubChem CID46350215
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC NameN-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1ccc(NC(=O)C(C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)c(C)c1
InChIInChI=1S/C27H26N6O2/c1-17-12-13-22(18(2)16-17)28-25(34)20(4)32-27(35)23-24(19(3)29-32)30-33(21-10-6-5-7-11-21)26(23)31-14-8-9-15-31/h5-16,20H,1-4H3,(H,28,34)
InChIKeyGJWIQEBCKZETTN-UHFFFAOYSA-N
XLogP4.50
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-propan-2-ylpropanamide
CID 50798889
(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
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanoic acid
CID 92867524
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
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
(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
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 46350228
5-[1-(azepan-1-yl)-1-oxopropan-2-yl]-7-methyl-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-4-one
CID 46350184
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915528

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (CID 46350215) is N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is Cc1ccc(NC(=O)C(C)n2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The InChIKey is GJWIQEBCKZETTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-17-12-13-22(18(2)16-17)28-25(34)20(4)32-27(35)23-24(19(3)29-32)30-33(21-10-6-5-7-11-21)26(23)31-14-8-9-15-31/h5-16,20H,1-4H3,(H,28,34).
What are the key properties of N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide has a molecular weight of 466.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is sourced from PubChem (CID 46350215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).