(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C17H25N5O — CID 154813147

IUPAC(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25N5O/c1-20-15(4-6-18-20)12-21-10-13-8-16(22-7-3-5-19-22)17(23-2)9-14(13)11-21/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyCMLLLZGTFYTTCU-FSDCSDTHSA-N
MW315.42 g/mol
LogP1.71
Rot. Bonds4

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

(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813147) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813147
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C17H25N5O/c1-20-15(4-6-18-20)12-21-10-13-8-16(22-7-3-5-19-22)17(23-2)9-14(13)11-21/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyCMLLLZGTFYTTCU-FSDCSDTHSA-N
XLogP1.71
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813147) is (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-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-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is CMLLLZGTFYTTCU-FSDCSDTHSA-N. The full InChI is InChI=1S/C17H25N5O/c1-20-15(4-6-18-20)12-21-10-13-8-16(22-7-3-5-19-22)17(23-2)9-14(13)11-21/h3-7,13-14,16-17H,8-12H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 315.42 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-methoxy-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).