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

C15H24N4O — CID 66120757

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)n(C)n1
InChIInChI=1S/C15H24N4O/c1-3-13-7-14(18(2)17-13)15(20)19-8-10-4-5-12(16)6-11(10)9-19/h7,10-12H,3-6,8-9,16H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyJHFIENOGGMLDOY-UBNQGINQSA-N
MW276.38 g/mol
LogP1.18
Rot. Bonds2

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 66120757) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID66120757
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)n(C)n1
InChIInChI=1S/C15H24N4O/c1-3-13-7-14(18(2)17-13)15(20)19-8-10-4-5-12(16)6-11(10)9-19/h7,10-12H,3-6,8-9,16H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyJHFIENOGGMLDOY-UBNQGINQSA-N
XLogP1.18
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66211216
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114801021
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
(3-amino-3-cyclopropylazetidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66119791
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114960250
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 43596244
[2-(aminomethyl)morpholin-4-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66121292

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 66120757) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2C[C@H]3CCC(N)C[C@H]3C2)n(C)n1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is JHFIENOGGMLDOY-UBNQGINQSA-N. The full InChI is InChI=1S/C15H24N4O/c1-3-13-7-14(18(2)17-13)15(20)19-8-10-4-5-12(16)6-11(10)9-19/h7,10-12H,3-6,8-9,16H2,1-2H3/t10-,11+,12?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 276.38 g/mol, XLogP of 1.18, 2 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]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 66120757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).