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

C14H16F3N3O3S — CID 118742808

IUPAC3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCOCc1n[nH]c2c1CN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3OS.C2HF3O2/c1-16-8-12-10-6-15(7-11(10)13-14-12)5-9-3-2-4-17-9;3-2(4,5)1(6)7/h2-4H,5-8H2,1H3,(H,13,14);(H,6,7)
InChIKeyWBBRPAJFVQWZDT-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.77
Rot. Bonds4

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

3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 118742808) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID118742808
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCOCc1n[nH]c2c1CN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15N3OS.C2HF3O2/c1-16-8-12-10-6-15(7-11(10)13-14-12)5-9-3-2-4-17-9;3-2(4,5)1(6)7/h2-4H,5-8H2,1H3,(H,13,14);(H,6,7)
InChIKeyWBBRPAJFVQWZDT-UHFFFAOYSA-N
XLogP2.77
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.77
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-(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
ethyl 5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 69253669
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-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (CID 118742808) is 3-(methoxymethyl)-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-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is COCc1n[nH]c2c1CN(Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is WBBRPAJFVQWZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS.C2HF3O2/c1-16-8-12-10-6-15(7-11(10)13-14-12)5-9-3-2-4-17-9;3-2(4,5)1(6)7/h2-4H,5-8H2,1H3,(H,13,14);(H,6,7).
What are the key properties of 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 363.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).