1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone

C21H24N6O2 — CID 172657003

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccc2)n[nH]1)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H24N6O2/c28-18-10-16-13-26(12-15(16)9-17(18)27-8-4-7-22-27)20(29)11-19-23-21(25-24-19)14-5-2-1-3-6-14/h1-8,15-18,28H,9-13H2,(H,23,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyLNXUPRXAUOOKBT-XMTFNYHQSA-N
MW392.46 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 172657003) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID172657003
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccc2)n[nH]1)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H24N6O2/c28-18-10-16-13-26(12-15(16)9-17(18)27-8-4-7-22-27)20(29)11-19-23-21(25-24-19)14-5-2-1-3-6-14/h1-8,15-18,28H,9-13H2,(H,23,24,25)/t15-,16+,17-,18-/m1/s1
InChIKeyLNXUPRXAUOOKBT-XMTFNYHQSA-N
XLogP1.68
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone with MolForge

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Related Compounds

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
CID 50980189
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 172657606
(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154813054
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172665753
formic acid;1-[(1R,2S,8R,9S)-8-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanone
CID 171710923
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172656309
methyl 1-methoxy-2-oxo-8-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852081
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45177468
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 172668129
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 175643642
(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95138225

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone (CID 172657003) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1nc(-c2ccccc2)n[nH]1)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is LNXUPRXAUOOKBT-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H24N6O2/c28-18-10-16-13-26(12-15(16)9-17(18)27-8-4-7-22-27)20(29)11-19-23-21(25-24-19)14-5-2-1-3-6-14/h1-8,15-18,28H,9-13H2,(H,23,24,25)/t15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 392.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 172657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).