1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone

C7H6F3N3O — CID 130657258

IUPAC1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cn[nH]c2C1)C(F)(F)F
InChIInChI=1S/C7H6F3N3O/c8-7(9,10)6(14)13-2-4-1-11-12-5(4)3-13/h1H,2-3H2,(H,11,12)
InChIKeySCJHBGHTKRQYFT-UHFFFAOYSA-N
MW205.14 g/mol
LogP0.81
Rot. Bonds

About 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone

1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone (PubChem CID 130657258) has the molecular formula C7H6F3N3O and a molecular weight of 205.14 g/mol. Its IUPAC name is 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone
PubChem CID130657258
Molecular FormulaC7H6F3N3O
Molecular Weight205.14 g/mol
Exact Mass205.05
IUPAC Name1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1Cc2cn[nH]c2C1)C(F)(F)F
InChIInChI=1S/C7H6F3N3O/c8-7(9,10)6(14)13-2-4-1-11-12-5(4)3-13/h1H,2-3H2,(H,11,12)
InChIKeySCJHBGHTKRQYFT-UHFFFAOYSA-N
XLogP0.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 4,6-dihydropyrrolo(3,4-c)pyrazole-5(1H)-carboxylate
CID 7147072
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole
CID 10943091
5-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 18343529
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 118493340
2,2,2-Trifluoro-1-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)ethanone
CID 135209258
1,4,5,6-Tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 156537404
(2S)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 156873775
5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 172550996
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 61021666
4,4,4-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 65711586
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957956

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone (CID 130657258) is 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone is O=C(N1Cc2cn[nH]c2C1)C(F)(F)F.
What is the InChIKey of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone?
The InChIKey is SCJHBGHTKRQYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O/c8-7(9,10)6(14)13-2-4-1-11-12-5(4)3-13/h1H,2-3H2,(H,11,12).
What are the key properties of 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone?
1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone has a molecular weight of 205.14 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 130657258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).