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

C20H23N5O2S — CID 30861043

IUPAC2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESCOc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21
InChIInChI=1S/C20H23N5O2S/c1-14-15-12-21-25(16-8-4-5-9-17(16)27-2)19(15)20(23-22-14)28-13-18(26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyDROMGPRISFZKCU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.24
Rot. Bonds5

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

2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 30861043) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID30861043
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESCOc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21
InChIInChI=1S/C20H23N5O2S/c1-14-15-12-21-25(16-8-4-5-9-17(16)27-2)19(15)20(23-22-14)28-13-18(26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyDROMGPRISFZKCU-UHFFFAOYSA-N
XLogP3.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetamide
CID 30861027
ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate
CID 51867842
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 20920670
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
1-(4-phenylpiperazin-1-yl)-2-(1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl)sulfanylethanone
CID 30860816
2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2703862
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone (CID 30861043) is 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone is COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is DROMGPRISFZKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-15-12-21-25(16-8-4-5-9-17(16)27-2)19(15)20(23-22-14)28-13-18(26)24-10-6-3-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3.
What are the key properties of 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 397.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 30861043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).