(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C23H29N5O — CID 172673332

IUPAC(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(C)n(-c2ccccc2CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C23H29N5O/c1-16-10-17(2)28(25-16)21-7-4-3-6-18(21)13-26-14-19-11-22(27-9-5-8-24-27)23(29)12-20(19)15-26/h3-10,19-20,22-23,29H,11-15H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyGFLOYWPBSHRMKD-IRMYBRCSSA-N
MW391.52 g/mol
LogP3.13
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172673332) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172673332
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(C)n(-c2ccccc2CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C23H29N5O/c1-16-10-17(2)28(25-16)21-7-4-3-6-18(21)13-26-14-19-11-22(27-9-5-8-24-27)23(29)12-20(19)15-26/h3-10,19-20,22-23,29H,11-15H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeyGFLOYWPBSHRMKD-IRMYBRCSSA-N
XLogP3.13
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172673332) is (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cc(C)n(-c2ccccc2CN2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is GFLOYWPBSHRMKD-IRMYBRCSSA-N. The full InChI is InChI=1S/C23H29N5O/c1-16-10-17(2)28(25-16)21-7-4-3-6-18(21)13-26-14-19-11-22(27-9-5-8-24-27)23(29)12-20(19)15-26/h3-10,19-20,22-23,29H,11-15H2,1-2H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 391.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172673332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).