2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H21N5O2S — CID 20919834

IUPAC2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCc4cccs4)nc(C)c3c2C)cc1
InChIInChI=1S/C21H21N5O2S/c1-13-6-8-16(9-7-13)26-15(3)19-14(2)23-25(21(28)20(19)24-26)12-18(27)22-11-17-5-4-10-29-17/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyKHGMLKRBDFBWBF-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.89
Rot. Bonds5

About 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 20919834) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID20919834
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCc4cccs4)nc(C)c3c2C)cc1
InChIInChI=1S/C21H21N5O2S/c1-13-6-8-16(9-7-13)26-15(3)19-14(2)23-25(21(28)20(19)24-26)12-18(27)22-11-17-5-4-10-29-17/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyKHGMLKRBDFBWBF-UHFFFAOYSA-N
XLogP2.89
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazole scaffold, 7d
CID 24893962
Pyrazole scaffold, 7b
CID 25218474
Pyrazole scaffold, 7c
CID 25218475
(S)-1-(5-((2-aminopropanamido)methyl)thiophen-2-yl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218479
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2329736
Pyrazole scaffold, 10b
CID 25218478
Pyrazole scaffold, 10d
CID 25218480
5-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-5-methyl-2-thiophenecarboxamide
CID 23097164
4-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-(2-phenylethyl)butanamide
CID 16022670
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 16022692
2-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]-N-[2-(thiophen-2-YL)ethyl]propanamide
CID 20919877

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 20919834) is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4cccs4)nc(C)c3c2C)cc1.
What is the InChIKey of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KHGMLKRBDFBWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-6-8-16(9-7-13)26-15(3)19-14(2)23-25(21(28)20(19)24-26)12-18(27)22-11-17-5-4-10-29-17/h4-10H,11-12H2,1-3H3,(H,22,27).
What are the key properties of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 20919834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).