N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide

C27H26N6O3 — CID 46350271

IUPACN-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1nc(C)c2nn(-c3ccc(C)cc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C27H26N6O3/c1-18-10-12-21(13-11-18)33-26(31-14-6-7-15-31)24-25(30-33)19(2)29-32(27(24)35)17-23(34)28-16-20-8-4-5-9-22(20)36-3/h4-15H,16-17H2,1-3H3,(H,28,34)
InChIKeyYFEAYYVNEFJFIC-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.31
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide

N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide (PubChem CID 46350271) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
PubChem CID46350271
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide
SMILESCOc1ccccc1CNC(=O)Cn1nc(C)c2nn(-c3ccc(C)cc3)c(-n3cccc3)c2c1=O
InChIInChI=1S/C27H26N6O3/c1-18-10-12-21(13-11-18)33-26(31-14-6-7-15-31)24-25(30-33)19(2)29-32(27(24)35)17-23(34)28-16-20-8-4-5-9-22(20)36-3/h4-15H,16-17H2,1-3H3,(H,28,34)
InChIKeyYFEAYYVNEFJFIC-UHFFFAOYSA-N
XLogP3.31
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 50798836
N-[(2-ethoxyphenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784355
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46350170
N-[(2-methoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179207
2-[2-(4-chlorophenyl)-7-methyl-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 22575381
N-[(2-chlorophenyl)methyl]-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784322
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 43445280
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915535
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884692
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090734
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 53056329

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide (CID 46350271) is N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide is COc1ccccc1CNC(=O)Cn1nc(C)c2nn(-c3ccc(C)cc3)c(-n3cccc3)c2c1=O.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide?
The InChIKey is YFEAYYVNEFJFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-18-10-12-21(13-11-18)33-26(31-14-6-7-15-31)24-25(30-33)19(2)29-32(27(24)35)17-23(34)28-16-20-8-4-5-9-22(20)36-3/h4-15H,16-17H2,1-3H3,(H,28,34).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide?
N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[7-methyl-2-(4-methylphenyl)-4-oxo-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 46350271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).