2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

C25H27N5O2S — CID 20920660

IUPAC2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(OC(C)C)cc2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H27N5O2S/c1-16(2)32-21-12-10-19(11-13-21)14-26-22(31)15-33-25-24-23(17(3)27-28-25)18(4)30(29-24)20-8-6-5-7-9-20/h5-13,16H,14-15H2,1-4H3,(H,26,31)
InChIKeyNZZJQVKBOJLRRL-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.63
Rot. Bonds8

About 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 20920660) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID20920660
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(OC(C)C)cc2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C25H27N5O2S/c1-16(2)32-21-12-10-19(11-13-21)14-26-22(31)15-33-25-24-23(17(3)27-28-25)18(4)30(29-24)20-8-6-5-7-9-20/h5-13,16H,14-15H2,1-4H3,(H,26,31)
InChIKeyNZZJQVKBOJLRRL-UHFFFAOYSA-N
XLogP4.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 20920642
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 20920643
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 20920654
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 20920644
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20920655
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 20920656
2-phenylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43909294
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 20920670
N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401253
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 20920664
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-ylsulfanyl)acetamide
CID 46328075
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
CID 20888140

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide (CID 20920660) is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc(OC(C)C)cc2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is NZZJQVKBOJLRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16(2)32-21-12-10-19(11-13-21)14-26-22(31)15-33-25-24-23(17(3)27-28-25)18(4)30(29-24)20-8-6-5-7-9-20/h5-13,16H,14-15H2,1-4H3,(H,26,31).
What are the key properties of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide?
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.63, 8 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-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 20920660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).