2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C20H28N6OS — CID 126915341

IUPAC2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3cnn4c3CCC4)CC1)CCSC2
InChIInChI=1S/C20H28N6OS/c27-20-12-16-15-28-11-3-18(16)22-26(20)10-9-23-5-7-24(8-6-23)14-17-13-21-25-4-1-2-19(17)25/h12-13H,1-11,14-15H2
InChIKeyHDUABXKPHWDHHD-UHFFFAOYSA-N
MW400.55 g/mol
LogP0.99
Rot. Bonds5

About 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126915341) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126915341
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(Cc3cnn4c3CCC4)CC1)CCSC2
InChIInChI=1S/C20H28N6OS/c27-20-12-16-15-28-11-3-18(16)22-26(20)10-9-23-5-7-24(8-6-23)14-17-13-21-25-4-1-2-19(17)25/h12-13H,1-11,14-15H2
InChIKeyHDUABXKPHWDHHD-UHFFFAOYSA-N
XLogP0.99
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914549
2-[[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925446
2-[2-[4-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914546
2-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915379
2-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915278
2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126916457
2-[2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915439
2-[2-[4-(1H-imidazol-5-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915251
2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915203
2-[2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915325
2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126924431
2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915476

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126915341) is 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(Cc3cnn4c3CCC4)CC1)CCSC2.
What is the InChIKey of 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is HDUABXKPHWDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c27-20-12-16-15-28-11-3-18(16)22-26(20)10-9-23-5-7-24(8-6-23)14-17-13-21-25-4-1-2-19(17)25/h12-13H,1-11,14-15H2.
What are the key properties of 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 400.55 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperazin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126915341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).