[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone

C13H20N4O — CID 43596244

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cn1
InChIInChI=1S/C13H20N4O/c1-16-6-11(5-15-16)13(18)17-7-9-2-3-12(14)4-10(9)8-17/h5-6,9-10,12H,2-4,7-8,14H2,1H3/t9-,10+,12?/m1/s1
InChIKeyAZTZAXQQSQGZCG-WFCWDVHWSA-N
MW248.33 g/mol
LogP0.62
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 43596244) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID43596244
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cn1
InChIInChI=1S/C13H20N4O/c1-16-6-11(5-15-16)13(18)17-7-9-2-3-12(14)4-10(9)8-17/h5-6,9-10,12H,2-4,7-8,14H2,1H3/t9-,10+,12?/m1/s1
InChIKeyAZTZAXQQSQGZCG-WFCWDVHWSA-N
XLogP0.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-aminoazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63755993
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(1-methylpyrazol-4-yl)methanone
CID 74881679
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 35294940
(2,6-dimethylmorpholin-4-yl)-(1-methylpyrazol-4-yl)methanone
CID 45147620
[3-(2-methylpropyl)azetidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 176873225
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
CID 43596062
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
CID 43596235
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120816214

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 43596244) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)cn1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is AZTZAXQQSQGZCG-WFCWDVHWSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16-6-11(5-15-16)13(18)17-7-9-2-3-12(14)4-10(9)8-17/h5-6,9-10,12H,2-4,7-8,14H2,1H3/t9-,10+,12?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 43596244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).