(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

C13H19F3N4O3 — CID 127045827

IUPAC(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
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15;3-2(4,5)1(6)7/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,10+;/m1./s1
InChIKeyJBGKAVICNMPDMD-QJVKKXMWSA-N
MW336.31 g/mol
LogP1.26
Rot. Bonds3

About (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

(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 (PubChem CID 127045827) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127045827
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Name(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
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O.C2HF3O2/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15;3-2(4,5)1(6)7/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,10+;/m1./s1
InChIKeyJBGKAVICNMPDMD-QJVKKXMWSA-N
XLogP1.26
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

1,4,5,6-Tetrahydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
CID 156537404
2,2,2-trifluoroethyl 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 53588608
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
CID 127045828
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
N-[2-[(3S)-1-(2,2-difluoro-4-methylpentanoyl)pyrrolidin-3-yl]ethyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 167906338
tert-butyl (4R)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411235
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411258
tert-butyl (4R)-4-(methylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411259
4-(tert-butylcarbamoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 174771393
1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 61021158
2-amino-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 61021917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is JBGKAVICNMPDMD-QJVKKXMWSA-N. The full InChI is InChI=1S/C11H18N4O.C2HF3O2/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15;3-2(4,5)1(6)7/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14);(H,6,7)/t7-,10+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 336.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127045827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).