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

C26H23ClN6O2 — CID 46350196

IUPACN-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C26H23ClN6O2/c1-17-23-22(25(31-14-8-9-15-31)33(30-23)20-11-4-3-5-12-20)26(35)32(29-17)18(2)24(34)28-16-19-10-6-7-13-21(19)27/h3-15,18H,16H2,1-2H3,(H,28,34)
InChIKeyGTNFJYBXMBLLMH-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.21
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (PubChem CID 46350196) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
PubChem CID46350196
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
SMILESCc1nn(C(C)C(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12
InChIInChI=1S/C26H23ClN6O2/c1-17-23-22(25(31-14-8-9-15-31)33(30-23)20-11-4-3-5-12-20)26(35)32(29-17)18(2)24(34)28-16-19-10-6-7-13-21(19)27/h3-15,18H,16H2,1-2H3,(H,28,34)
InChIKeyGTNFJYBXMBLLMH-UHFFFAOYSA-N
XLogP4.21
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide (CID 46350196) is N-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is Cc1nn(C(C)C(=O)NCc2ccccc2Cl)c(=O)c2c(-n3cccc3)n(-c3ccccc3)nc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
The InChIKey is GTNFJYBXMBLLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-17-23-22(25(31-14-8-9-15-31)33(30-23)20-11-4-3-5-12-20)26(35)32(29-17)18(2)24(34)28-16-19-10-6-7-13-21(19)27/h3-15,18H,16H2,1-2H3,(H,28,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide?
N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide has a molecular weight of 486.96 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)propanamide is sourced from PubChem (CID 46350196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).