(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine

C13H22N4 — CID 138047696

IUPAC(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine
SMILESCCn1ccc(CN[C@]23CCC[C@H]2CNC3)n1
InChIInChI=1S/C13H22N4/c1-2-17-7-5-12(16-17)9-15-13-6-3-4-11(13)8-14-10-13/h5,7,11,14-15H,2-4,6,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyBXFLJOOPQBVJSJ-AAEUAGOBSA-N
MW234.35 g/mol
LogP1.13
Rot. Bonds4

About (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine

(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine (PubChem CID 138047696) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine
PubChem CID138047696
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine
SMILESCCn1ccc(CN[C@]23CCC[C@H]2CNC3)n1
InChIInChI=1S/C13H22N4/c1-2-17-7-5-12(16-17)9-15-13-6-3-4-11(13)8-14-10-13/h5,7,11,14-15H,2-4,6,8-10H2,1H3/t11-,13-/m0/s1
InChIKeyBXFLJOOPQBVJSJ-AAEUAGOBSA-N
XLogP1.13
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 124932139
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(1-ethylpyrazol-3-yl)methanamine
CID 19627646
N-[(1-ethylpyrazol-3-yl)methyl]-2,4-dimethylaniline
CID 19619205
N-[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]-2-(cyclobutylmethyl)pyrazole-3-sulfonamide
CID 136588398
3-(1-ethylpyrazol-3-yl)-N-methylpropan-1-amine
CID 105433576
N-[(1-ethylpyrazol-3-yl)methyl]pentan-1-amine;hydrochloride
CID 126968027
1-[3-[(1-ethylpyrazol-3-yl)methylamino]propyl]piperidin-3-ol
CID 131942823
3-(butoxymethyl)-1-ethylpyrazole
CID 122170489
1-[3-[(1-ethylpyrazol-3-yl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 131892234
2-(4-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19331083
N-[(1-cyclohexylpyrazol-3-yl)methyl]-1-methylcyclopentan-1-amine
CID 64799126
N-[[1-(3-ethoxypropyl)pyrazol-3-yl]methyl]cyclopropanamine
CID 65178499

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine?
The IUPAC name of (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine (CID 138047696) is (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine.
What is the SMILES notation for (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine?
The canonical SMILES for (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine is CCn1ccc(CN[C@]23CCC[C@H]2CNC3)n1.
What is the InChIKey of (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine?
The InChIKey is BXFLJOOPQBVJSJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22N4/c1-2-17-7-5-12(16-17)9-15-13-6-3-4-11(13)8-14-10-13/h5,7,11,14-15H,2-4,6,8-10H2,1H3/t11-,13-/m0/s1.
What are the key properties of (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine?
(3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine has a molecular weight of 234.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[(1-ethylpyrazol-3-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-amine is sourced from PubChem (CID 138047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).