[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C21H30N4OS — CID 138378687

IUPAC[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(CN2CC3CN(CCSc4ccccc4)CC3(CO)C2)cnn1C
InChIInChI=1S/C21H30N4OS/c1-17-18(10-22-23(17)2)11-25-13-19-12-24(14-21(19,15-25)16-26)8-9-27-20-6-4-3-5-7-20/h3-7,10,19,26H,8-9,11-16H2,1-2H3
InChIKeyWDKHKRDRWPUHKE-UHFFFAOYSA-N
MW386.57 g/mol
LogP2.25
Rot. Bonds7

About [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 138378687) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID138378687
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1c(CN2CC3CN(CCSc4ccccc4)CC3(CO)C2)cnn1C
InChIInChI=1S/C21H30N4OS/c1-17-18(10-22-23(17)2)11-25-13-19-12-24(14-21(19,15-25)16-26)8-9-27-20-6-4-3-5-7-20/h3-7,10,19,26H,8-9,11-16H2,1-2H3
InChIKeyWDKHKRDRWPUHKE-UHFFFAOYSA-N
XLogP2.25
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 138378687) is [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is Cc1c(CN2CC3CN(CCSc4ccccc4)CC3(CO)C2)cnn1C.
What is the InChIKey of [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is WDKHKRDRWPUHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-17-18(10-22-23(17)2)11-25-13-19-12-24(14-21(19,15-25)16-26)8-9-27-20-6-4-3-5-7-20/h3-7,10,19,26H,8-9,11-16H2,1-2H3.
What are the key properties of [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 386.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-phenylsulfanylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 138378687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).