3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

C17H20F3N3O3S — CID 155863218

IUPAC3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3[nH]nc(COCC4CC4)c3C2)c1
InChIInChI=1S/C15H19N3OS.C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);(H,6,7)
InChIKeyWCVSLVKOKPXQGR-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.55
Rot. Bonds6

About 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155863218) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID155863218
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3[nH]nc(COCC4CC4)c3C2)c1
InChIInChI=1S/C15H19N3OS.C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);(H,6,7)
InChIKeyWCVSLVKOKPXQGR-UHFFFAOYSA-N
XLogP3.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methoxy]ethanol
CID 97410202
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
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 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (CID 155863218) is 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2Cc3[nH]nc(COCC4CC4)c3C2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is WCVSLVKOKPXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS.C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 403.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).