(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one

C18H24ClN3O2 — CID 680027

IUPAC(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN1N[C@@]2(O)C(=O)N(C3CCCCC3)C[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-21-16(12-7-9-13(19)10-8-12)15-11-22(14-5-3-2-4-6-14)17(23)18(15,24)20-21/h7-10,14-16,20,24H,2-6,11H2,1H3/t15-,16-,18-/m0/s1
InChIKeyUJDLRZZPNQIDGQ-BQFCYCMXSA-N
MW349.86 g/mol
LogP2.31
Rot. Bonds2

About (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one

(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 680027) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID680027
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN1N[C@@]2(O)C(=O)N(C3CCCCC3)C[C@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-21-16(12-7-9-13(19)10-8-12)15-11-22(14-5-3-2-4-6-14)17(23)18(15,24)20-21/h7-10,14-16,20,24H,2-6,11H2,1H3/t15-,16-,18-/m0/s1
InChIKeyUJDLRZZPNQIDGQ-BQFCYCMXSA-N
XLogP2.31
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one with MolForge

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Related Compounds

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CID 7062119
(3aR,8bR)-3a-amino-7-chloro-2-cyclohexyl-8b-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one
CID 39354027
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one (CID 680027) is (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one is CN1N[C@@]2(O)C(=O)N(C3CCCCC3)C[C@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is UJDLRZZPNQIDGQ-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-21-16(12-7-9-13(19)10-8-12)15-11-22(14-5-3-2-4-6-14)17(23)18(15,24)20-21/h7-10,14-16,20,24H,2-6,11H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
(3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 349.86 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-(4-chlorophenyl)-5-cyclohexyl-6a-hydroxy-2-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 680027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).