2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol

C13H17N3O2S — CID 97410202

IUPAC2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol
SMILESOCCOCc1n[nH]c2c1CN(Cc1cccs1)C2
InChIInChI=1S/C13H17N3O2S/c17-3-4-18-9-13-11-7-16(8-12(11)14-15-13)6-10-2-1-5-19-10/h1-2,5,17H,3-4,6-9H2,(H,14,15)
InChIKeyVPFYRBIBBIURDD-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.50
Rot. Bonds6

About 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol

2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol (PubChem CID 97410202) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol
PubChem CID97410202
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol
SMILESOCCOCc1n[nH]c2c1CN(Cc1cccs1)C2
InChIInChI=1S/C13H17N3O2S/c17-3-4-18-9-13-11-7-16(8-12(11)14-15-13)6-10-2-1-5-19-10/h1-2,5,17H,3-4,6-9H2,(H,14,15)
InChIKeyVPFYRBIBBIURDD-UHFFFAOYSA-N
XLogP1.50
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 97520287
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 97520294
3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 118742808
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
CID 118745746
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 155863218
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109890462
N,N-dimethyl-2-[[5-[(E)-3-thiophen-2-ylprop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]acetamide
CID 155870853

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol?
The IUPAC name of 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol (CID 97410202) is 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol.
What is the SMILES notation for 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol?
The canonical SMILES for 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol is OCCOCc1n[nH]c2c1CN(Cc1cccs1)C2.
What is the InChIKey of 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol?
The InChIKey is VPFYRBIBBIURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-3-4-18-9-13-11-7-16(8-12(11)14-15-13)6-10-2-1-5-19-10/h1-2,5,17H,3-4,6-9H2,(H,14,15).
What are the key properties of 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol?
2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol has a molecular weight of 279.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol is sourced from PubChem (CID 97410202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).