2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone

C20H23N5OS — CID 20920670

IUPAC2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCCC2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C20H23N5OS/c1-14-18-15(2)25(16-9-5-3-6-10-16)23-19(18)20(22-21-14)27-13-17(26)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyFJWUTKZPOYMWGR-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.54
Rot. Bonds4

About 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 20920670) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID20920670
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCc1nnc(SCC(=O)N2CCCCC2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C20H23N5OS/c1-14-18-15(2)25(16-9-5-3-6-10-16)23-19(18)20(22-21-14)27-13-17(26)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyFJWUTKZPOYMWGR-UHFFFAOYSA-N
XLogP3.54
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 20920664
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
CID 20888140
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-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-[(4-fluorophenyl)methyl]acetamide
CID 20920642
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-thiophen-2-ylethyl)acetamide
CID 20920656
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone
CID 30861043
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone (CID 20920670) is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone is Cc1nnc(SCC(=O)N2CCCCC2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is FJWUTKZPOYMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-14-18-15(2)25(16-9-5-3-6-10-16)23-19(18)20(22-21-14)27-13-17(26)24-11-7-4-8-12-24/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 381.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 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-1-piperidin-1-ylethanone is sourced from PubChem (CID 20920670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).