(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C15H25N3O — CID 154813071

IUPAC(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(C(C)C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C15H25N3O/c1-11(2)17-9-12-7-14(18-6-4-5-16-18)15(19-3)8-13(12)10-17/h4-6,11-15H,7-10H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyYHQIOQWLGXYQNE-XGUBFFRZSA-N
MW263.38 g/mol
LogP2.19
Rot. Bonds3

About (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813071) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813071
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(C(C)C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C15H25N3O/c1-11(2)17-9-12-7-14(18-6-4-5-16-18)15(19-3)8-13(12)10-17/h4-6,11-15H,7-10H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyYHQIOQWLGXYQNE-XGUBFFRZSA-N
XLogP2.19
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(3R,4S)-3-methyl-1-propan-2-yl-4-pyrazol-1-ylpiperidine
CID 67986581
(3aS,5S,6S,7aR)-2-cyclopentyl-5-(cyclopropylmethoxy)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813065
(3aR,5S,6S,7aS)-2-[(4-methylphenyl)methyl]-5-pyrazol-1-yl-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813155
ethane;1-propan-2-yl-4-pyrazol-1-ylpiperidine
CID 156829114
2-chloro-1-(3-methoxy-4-pyrazol-1-ylpyrrolidin-1-yl)ethanone
CID 121204047
2-[[(3aS,5S,6S,7aR)-2-cyclohexyl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154813062
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812850
3-amino-1-[(3R,4R)-3-methoxy-4-pyrazol-1-ylpyrrolidin-1-yl]propan-1-one
CID 129495012
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812962
5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129015187
(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166871486
(3aS,5S,6S,7aR)-6-(2-phenylimidazol-1-yl)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155945

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813071) is (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(C(C)C)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is YHQIOQWLGXYQNE-XGUBFFRZSA-N. The full InChI is InChI=1S/C15H25N3O/c1-11(2)17-9-12-7-14(18-6-4-5-16-18)15(19-3)8-13(12)10-17/h4-6,11-15H,7-10H2,1-3H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 263.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-methoxy-2-propan-2-yl-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).