N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

C25H27N5O4 — CID 53090734

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-16-24-23(17(2)30(28-24)19-8-6-5-7-9-19)25(32)29(27-16)15-22(31)26-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,26,31)
InChIKeyGYXKITHWYWIUTM-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (PubChem CID 53090734) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
PubChem CID53090734
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-16-24-23(17(2)30(28-24)19-8-6-5-7-9-19)25(32)29(27-16)15-22(31)26-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,26,31)
InChIKeyGYXKITHWYWIUTM-UHFFFAOYSA-N
XLogP2.58
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090783
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
N-[3-(azepan-1-yl)butyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 53090788
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9368902
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
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-butan-2-yl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 46355251
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 95074952

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide (CID 53090734) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is COc1ccc(CCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
The InChIKey is GYXKITHWYWIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-16-24-23(17(2)30(28-24)19-8-6-5-7-9-19)25(32)29(27-16)15-22(31)26-13-12-18-10-11-20(33-3)21(14-18)34-4/h5-11,14H,12-13,15H2,1-4H3,(H,26,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)acetamide is sourced from PubChem (CID 53090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).