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

C24H22N6O2S — CID 46350228

IUPAC2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C24H22N6O2S/c1-16-21-20(23(28-12-6-7-13-28)30(27-21)18-9-4-3-5-10-18)24(32)29(26-16)17(2)22(31)25-15-19-11-8-14-33-19/h3-14,17H,15H2,1-2H3,(H,25,31)
InChIKeySVEZXTOMPVCDDC-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.62
Rot. Bonds6

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

2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 46350228) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID46350228
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C24H22N6O2S/c1-16-21-20(23(28-12-6-7-13-28)30(27-21)18-9-4-3-5-10-18)24(32)29(26-16)17(2)22(31)25-15-19-11-8-14-33-19/h3-14,17H,15H2,1-2H3,(H,25,31)
InChIKeySVEZXTOMPVCDDC-UHFFFAOYSA-N
XLogP3.62
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350196
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-propan-2-ylpropanamide
CID 50798889
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
(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-(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
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-methylphenyl)propanamide
CID 92875078
N-(2,4-dimethylphenyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 46350215
3-methyl-1-phenyl-5-pyrrol-1-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 20892701
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
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20919610

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 46350228) is 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide is Cc1nn(C(C)C(=O)NCc2cccs2)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is SVEZXTOMPVCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-16-21-20(23(28-12-6-7-13-28)30(27-21)18-9-4-3-5-10-18)24(32)29(26-16)17(2)22(31)25-15-19-11-8-14-33-19/h3-14,17H,15H2,1-2H3,(H,25,31).
What are the key properties of 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide?
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 458.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 46350228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).