[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone

C23H24ClN3O3 — CID 172662199

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24ClN3O3/c1-14-18(11-22(30-14)17-5-2-3-6-19(17)24)23(29)26-12-15-9-20(27-8-4-7-25-27)21(28)10-16(15)13-26/h2-8,11,15-16,20-21,28H,9-10,12-13H2,1H3/t15-,16+,20-,21-/m1/s1
InChIKeyYKRSUZBZHIGIEQ-VAKZPMALSA-N
MW425.92 g/mol
LogP4.19
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone (PubChem CID 172662199) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
PubChem CID172662199
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
SMILESCc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H24ClN3O3/c1-14-18(11-22(30-14)17-5-2-3-6-19(17)24)23(29)26-12-15-9-20(27-8-4-7-25-27)21(28)10-16(15)13-26/h2-8,11,15-16,20-21,28H,9-10,12-13H2,1H3/t15-,16+,20-,21-/m1/s1
InChIKeyYKRSUZBZHIGIEQ-VAKZPMALSA-N
XLogP4.19
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone with MolForge

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Related Compounds

[(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
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243
[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone
CID 154565297
[(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
3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 172663515
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 172664673
[(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
N-[(3R,4S)-1-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-4-hydroxypiperidin-3-yl]-2-methoxyacetamide;formic acid
CID 154890573
(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
3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
CID 175643050
(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
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone (CID 172662199) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone is Cc1oc(-c2ccccc2Cl)cc1C(=O)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
The InChIKey is YKRSUZBZHIGIEQ-VAKZPMALSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-18(11-22(30-14)17-5-2-3-6-19(17)24)23(29)26-12-15-9-20(27-8-4-7-25-27)21(28)10-16(15)13-26/h2-8,11,15-16,20-21,28H,9-10,12-13H2,1H3/t15-,16+,20-,21-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone has a molecular weight of 425.92 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(2-chlorophenyl)-2-methylfuran-3-yl]methanone is sourced from PubChem (CID 172662199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).