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

C17H24N6O2 — CID 175643642

IUPAC1-[(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
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H24N6O2/c1-10-14(11(2)21-20-10)5-17(25)22-6-12-3-15(23-9-18-8-19-23)16(24)4-13(12)7-22/h8-9,12-13,15-16,24H,3-7H2,1-2H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyRJAMXZNRQLLKQK-OCVGTWLNSA-N
MW344.42 g/mol
LogP0.63
Rot. Bonds3

About 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

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 (PubChem CID 175643642) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID175643642
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-[(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
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C17H24N6O2/c1-10-14(11(2)21-20-10)5-17(25)22-6-12-3-15(23-9-18-8-19-23)16(24)4-13(12)7-22/h8-9,12-13,15-16,24H,3-7H2,1-2H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyRJAMXZNRQLLKQK-OCVGTWLNSA-N
XLogP0.63
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1n[nH]c(C)c1CC(=O)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is RJAMXZNRQLLKQK-OCVGTWLNSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-10-14(11(2)21-20-10)5-17(25)22-6-12-3-15(23-9-18-8-19-23)16(24)4-13(12)7-22/h8-9,12-13,15-16,24H,3-7H2,1-2H3,(H,20,21)/t12-,13+,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 344.42 g/mol, XLogP of 0.63, 3 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-(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 is sourced from PubChem (CID 175643642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).