1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C17H27N3O2 — CID 162628328

IUPAC1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21
InChIInChI=1S/C17H27N3O2/c1-2-17(22)8-4-6-14-11-20(12-15(14)17)16(21)7-3-5-13-9-18-19-10-13/h9-10,14-15,22H,2-8,11-12H2,1H3,(H,18,19)/t14-,15+,17-/m0/s1
InChIKeyGIYCWBUFHSMXMJ-UXLLHSPISA-N
MW305.42 g/mol
LogP2.13
Rot. Bonds5

About 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 162628328) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID162628328
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21
InChIInChI=1S/C17H27N3O2/c1-2-17(22)8-4-6-14-11-20(12-15(14)17)16(21)7-3-5-13-9-18-19-10-13/h9-10,14-15,22H,2-8,11-12H2,1H3,(H,18,19)/t14-,15+,17-/m0/s1
InChIKeyGIYCWBUFHSMXMJ-UXLLHSPISA-N
XLogP2.13
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 162628328) is 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CC[C@]1(O)CCC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21.
What is the InChIKey of 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is GIYCWBUFHSMXMJ-UXLLHSPISA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-17(22)8-4-6-14-11-20(12-15(14)17)16(21)7-3-5-13-9-18-19-10-13/h9-10,14-15,22H,2-8,11-12H2,1H3,(H,18,19)/t14-,15+,17-/m0/s1.
What are the key properties of 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 162628328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).