2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C17H21N5OS — CID 126925365

IUPAC2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1ccc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nn1
InChIInChI=1S/C17H21N5OS/c1-12-4-5-16(19-18-12)21-7-2-3-14(21)10-22-17(23)9-13-11-24-8-6-15(13)20-22/h4-5,9,14H,2-3,6-8,10-11H2,1H3
InChIKeyBXKHNPLQFMSUDL-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.80
Rot. Bonds3

About 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925365) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925365
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1ccc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nn1
InChIInChI=1S/C17H21N5OS/c1-12-4-5-16(19-18-12)21-7-2-3-14(21)10-22-17(23)9-13-11-24-8-6-15(13)20-22/h4-5,9,14H,2-3,6-8,10-11H2,1H3
InChIKeyBXKHNPLQFMSUDL-UHFFFAOYSA-N
XLogP1.80
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925353
2-[[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925558
2-[(1-methylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925583
2-[[1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925412
2-[[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925593
2-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925367
2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925591
2-[(1-cyclopentylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925370
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925393
2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925599
2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925562
2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925541

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925365) is 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1ccc(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nn1.
What is the InChIKey of 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is BXKHNPLQFMSUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-4-5-16(19-18-12)21-7-2-3-14(21)10-22-17(23)9-13-11-24-8-6-15(13)20-22/h4-5,9,14H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 343.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).