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

C22H20FN5OS — CID 20920642

IUPAC2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C22H20FN5OS/c1-14-20-15(2)28(18-6-4-3-5-7-18)27-21(20)22(26-25-14)30-13-19(29)24-12-16-8-10-17(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyNNCHHGSHUBQKQG-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.98
Rot. Bonds6

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

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 20920642) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID20920642
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nnc(SCC(=O)NCc2ccc(F)cc2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C22H20FN5OS/c1-14-20-15(2)28(18-6-4-3-5-7-18)27-21(20)22(26-25-14)30-13-19(29)24-12-16-8-10-17(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyNNCHHGSHUBQKQG-UHFFFAOYSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660
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-phenylpropyl)acetamide
CID 20920643
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-(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-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
CID 20888140
N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 20920642) is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is Cc1nnc(SCC(=O)NCc2ccc(F)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-fluorophenyl)methyl]acetamide?
The InChIKey is NNCHHGSHUBQKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-20-15(2)28(18-6-4-3-5-7-18)27-21(20)22(26-25-14)30-13-19(29)24-12-16-8-10-17(23)11-9-16/h3-11H,12-13H2,1-2H3,(H,24,29).
What are the key properties of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 20920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).