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

C19H25N3O2 — CID 56893571

IUPAC(3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cccc(-n2cc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cn2)c1
InChIInChI=1S/C19H25N3O2/c1-13-3-2-4-17(5-13)22-10-14(8-20-22)9-21-11-15-6-18(23)19(24)7-16(15)12-21/h2-5,8,10,15-16,18-19,23-24H,6-7,9,11-12H2,1H3/t15-,16+,18+,19-
InChIKeyCPKXGISSCFWDEV-XHVUQVIVSA-N
MW327.43 g/mol
LogP1.74
Rot. Bonds3

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

(3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 56893571) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID56893571
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCc1cccc(-n2cc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cn2)c1
InChIInChI=1S/C19H25N3O2/c1-13-3-2-4-17(5-13)22-10-14(8-20-22)9-21-11-15-6-18(23)19(24)7-16(15)12-21/h2-5,8,10,15-16,18-19,23-24H,6-7,9,11-12H2,1H3/t15-,16+,18+,19-
InChIKeyCPKXGISSCFWDEV-XHVUQVIVSA-N
XLogP1.74
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 56893571) is (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is Cc1cccc(-n2cc(CN3C[C@H]4C[C@H](O)[C@H](O)C[C@H]4C3)cn2)c1.
What is the InChIKey of (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is CPKXGISSCFWDEV-XHVUQVIVSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-3-2-4-17(5-13)22-10-14(8-20-22)9-21-11-15-6-18(23)19(24)7-16(15)12-21/h2-5,8,10,15-16,18-19,23-24H,6-7,9,11-12H2,1H3/t15-,16+,18+,19-.
What are the key properties of (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 327.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7aS)-2-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 56893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).