N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide

C24H25N5O4 — CID 16846155

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C24H25N5O4/c1-16-19-14-26-29(18-7-5-4-6-8-18)23(19)24(31)28(27-16)15-22(30)25-12-11-17-9-10-20(32-2)21(13-17)33-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,25,30)
InChIKeyIFUPEMGVHUPHQC-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide (PubChem CID 16846155) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
PubChem CID16846155
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1OC
InChIInChI=1S/C24H25N5O4/c1-16-19-14-26-29(18-7-5-4-6-8-18)23(19)24(31)28(27-16)15-22(30)25-12-11-17-9-10-20(32-2)21(13-17)33-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,25,30)
InChIKeyIFUPEMGVHUPHQC-UHFFFAOYSA-N
XLogP2.27
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide (CID 16846155) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide is COc1ccc(CCNC(=O)Cn2nc(C)c3cnn(-c4ccccc4)c3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
The InChIKey is IFUPEMGVHUPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16-19-14-26-29(18-7-5-4-6-8-18)23(19)24(31)28(27-16)15-22(30)25-12-11-17-9-10-20(32-2)21(13-17)33-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide has a molecular weight of 447.50 g/mol, XLogP of 2.27, 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-(4-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide is sourced from PubChem (CID 16846155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).