1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

C7H8F3N3O2 — CID 156537404

IUPAC1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c2c1CNC2
InChIInChI=1S/C5H7N3.C2HF3O2/c1-4-2-7-8-5(4)3-6-1;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,7,8);(H,6,7)
InChIKeyMITMNVNBALFABS-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.65
Rot. Bonds

About 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 156537404) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID156537404
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c2c1CNC2
InChIInChI=1S/C5H7N3.C2HF3O2/c1-4-2-7-8-5(4)3-6-1;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,7,8);(H,6,7)
InChIKeyMITMNVNBALFABS-UHFFFAOYSA-N
XLogP0.65
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole
CID 10943091
[5-(difluoromethyl)-1H-pyrazol-4-yl]methanamine; trifluoroacetic acid
CID 145912893
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127045827
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone
CID 130657258
5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 172550996
2,2-Difluoro-1-{2h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
CID 130775985
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluoro-2-methylpropan-1-one
CID 131014169
2,2-Difluoro-1-{2h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl}ethan-1-one
CID 131102913
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole dihydrochloride
CID 46840012
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole hydrochloride
CID 66521745
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 67389434
Hydrazine;1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 161018427

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (CID 156537404) is 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1n[nH]c2c1CNC2.
What is the InChIKey of 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is MITMNVNBALFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3.C2HF3O2/c1-4-2-7-8-5(4)3-6-1;3-2(4,5)1(6)7/h2,6H,1,3H2,(H,7,8);(H,6,7).
What are the key properties of 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 223.15 g/mol, XLogP of 0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156537404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).