(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one

C11H18N4O — CID 127045828

IUPAC(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1
InChIInChI=1S/C11H18N4O/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14)/t7-,10+/m1/s1
InChIKeyZTSGGIYSFVFPAZ-XCBNKYQSSA-N
MW222.29 g/mol
LogP0.63
Rot. Bonds3

About (2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one

(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one (PubChem CID 127045828) has the molecular formula C11H18N4O and a molecular weight of 222.29 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.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
PubChem CID127045828
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one
SMILESCC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1
InChIInChI=1S/C11H18N4O/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14)/t7-,10+/m1/s1
InChIKeyZTSGGIYSFVFPAZ-XCBNKYQSSA-N
XLogP0.63
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxamide dihydrochloride
CID 137963882
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 43663763
2-methyl-1-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
CID 43747825
1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 56817425
2-Methyl-N-((3-methyl-1h-pyrazol-4-yl)methyl)pentanamide
CID 60767988
1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 86808415
(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
N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
CID 132407530
N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-4-yl)propanamide
CID 132420402
N,4-dimethyl-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 164642054
2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxamide
CID 137963883
2,2-Difluoro-1-{2h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl}propan-1-one
CID 130775985

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?
The IUPAC name of (2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one (CID 127045828) is (2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one.
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?
The canonical SMILES for (2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one is CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.
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?
The InChIKey is ZTSGGIYSFVFPAZ-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H18N4O/c1-3-7(2)10(12)11(16)15-5-8-4-13-14-9(8)6-15/h4,7,10H,3,5-6,12H2,1-2H3,(H,13,14)/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?
(2S,3R)-2-amino-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-methylpentan-1-one has a molecular weight of 222.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 127045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).