1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone

C23H21N5OS — CID 20888140

IUPAC1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
SMILESCc1nnc(SCC(=O)N2CCc3ccccc32)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H21N5OS/c1-15-21-16(2)28(18-9-4-3-5-10-18)26-22(21)23(25-24-15)30-14-20(29)27-13-12-17-8-6-7-11-19(17)27/h3-11H,12-14H2,1-2H3
InChIKeyUMQANYNUKDDSFQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.11
Rot. Bonds4

About 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone

1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone (PubChem CID 20888140) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
PubChem CID20888140
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone
SMILESCc1nnc(SCC(=O)N2CCc3ccccc32)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H21N5OS/c1-15-21-16(2)28(18-9-4-3-5-10-18)26-22(21)23(25-24-15)30-14-20(29)27-13-12-17-8-6-7-11-19(17)27/h3-11H,12-14H2,1-2H3
InChIKeyUMQANYNUKDDSFQ-UHFFFAOYSA-N
XLogP4.11
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.11
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-piperidin-1-ylethanone
CID 20920670
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 20920664
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20920655
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 46279373
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
1-(2,3-dihydroindol-1-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858218
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 18554461
[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 20920496
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone (CID 20888140) is 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone is Cc1nnc(SCC(=O)N2CCc3ccccc32)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone?
The InChIKey is UMQANYNUKDDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-15-21-16(2)28(18-9-4-3-5-10-18)26-22(21)23(25-24-15)30-14-20(29)27-13-12-17-8-6-7-11-19(17)27/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone?
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone has a molecular weight of 415.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanylethanone is sourced from PubChem (CID 20888140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).