2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide

C21H21N5O2S — CID 20919634

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5O2S/c1-14-19-15(2)26(16-7-4-3-5-8-16)24-20(19)21(28)25(23-14)13-18(27)22-11-10-17-9-6-12-29-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeySRIJFCIIUHGMEJ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.62
Rot. Bonds6

About 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 20919634) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID20919634
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5O2S/c1-14-19-15(2)26(16-7-4-3-5-8-16)24-20(19)21(28)25(23-14)13-18(27)22-11-10-17-9-6-12-29-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeySRIJFCIIUHGMEJ-UHFFFAOYSA-N
XLogP2.62
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide (CID 20919634) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide is Cc1nn(CC(=O)NCCc2cccs2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is SRIJFCIIUHGMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-19-15(2)26(16-7-4-3-5-8-16)24-20(19)21(28)25(23-14)13-18(27)22-11-10-17-9-6-12-29-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 407.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 20919634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).