[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone

C19H22N6O2S — CID 138380085

IUPAC[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
SMILESCc1nn2ncccc2c1C(=O)N1CC2CN(Cc3ccns3)CC2(CO)C1
InChIInChI=1S/C19H22N6O2S/c1-13-17(16-3-2-5-20-25(16)22-13)18(27)24-8-14-7-23(9-15-4-6-21-28-15)10-19(14,11-24)12-26/h2-6,14,26H,7-12H2,1H3
InChIKeyANALGMWMILYRLX-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.06
Rot. Bonds4

About [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone

[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone (PubChem CID 138380085) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone.

Molecular Properties

Compound Name[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
PubChem CID138380085
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
SMILESCc1nn2ncccc2c1C(=O)N1CC2CN(Cc3ccns3)CC2(CO)C1
InChIInChI=1S/C19H22N6O2S/c1-13-17(16-3-2-5-20-25(16)22-13)18(27)24-8-14-7-23(9-15-4-6-21-28-15)10-19(14,11-24)12-26/h2-6,14,26H,7-12H2,1H3
InChIKeyANALGMWMILYRLX-UHFFFAOYSA-N
XLogP1.06
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 138380198
[4-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
CID 138808870
5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
CID 137338520
[(3aS,6aS)-3a-(hydroxymethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 166616327
4-[(3aS,6aS)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
CID 166617500
5-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrazin-2-one
CID 138382440
[3a-(hydroxymethyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 137345698
(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
CID 138379667
[3a-(hydroxymethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 138380275
[2-[(5-chlorothiophen-2-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
CID 138384180
[2-[[2-(difluoromethoxy)phenyl]methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 137338799
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
CID 138807154

Frequently Asked Questions

What is the IUPAC name of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone?
The IUPAC name of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone (CID 138380085) is [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone.
What is the SMILES notation for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone?
The canonical SMILES for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone is Cc1nn2ncccc2c1C(=O)N1CC2CN(Cc3ccns3)CC2(CO)C1.
What is the InChIKey of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone?
The InChIKey is ANALGMWMILYRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-13-17(16-3-2-5-20-25(16)22-13)18(27)24-8-14-7-23(9-15-4-6-21-28-15)10-19(14,11-24)12-26/h2-6,14,26H,7-12H2,1H3.
What are the key properties of [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone?
[3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone has a molecular weight of 398.49 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(hydroxymethyl)-2-(1,2-thiazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone is sourced from PubChem (CID 138380085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).