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

C19H21F6N3O5S — CID 118745746

IUPAC3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3[nH]nc(COCC4CC4)c3C2)c1
InChIInChI=1S/C15H19N3OS.2C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;2*3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);2*(H,6,7)
InChIKeyZOEMHNOXQWPDJX-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.18
Rot. Bonds6

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

3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745746) has the molecular formula C19H21F6N3O5S and a molecular weight of 517.45 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745746
Molecular FormulaC19H21F6N3O5S
Molecular Weight517.45 g/mol
Exact Mass517.11
IUPAC Name3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3[nH]nc(COCC4CC4)c3C2)c1
InChIInChI=1S/C15H19N3OS.2C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;2*3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);2*(H,6,7)
InChIKeyZOEMHNOXQWPDJX-UHFFFAOYSA-N
XLogP4.18
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid
CID 155863218
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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) (CID 118745746) is 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(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;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZOEMHNOXQWPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS.2C2HF3O2/c1-2-12(20-5-1)6-18-7-13-14(8-18)16-17-15(13)10-19-9-11-3-4-11;2*3-2(4,5)1(6)7/h1-2,5,11H,3-4,6-10H2,(H,16,17);2*(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)?
3-(cyclopropylmethoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).