(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C20H26N4O — CID 137341638

IUPAC(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(C)n(-c2cccc(CN3C[C@H]4CCCN4C(=O)[C@H]3C)c2)n1
InChIInChI=1S/C20H26N4O/c1-14-10-15(2)24(21-14)18-7-4-6-17(11-18)12-22-13-19-8-5-9-23(19)20(25)16(22)3/h4,6-7,10-11,16,19H,5,8-9,12-13H2,1-3H3/t16-,19-/m1/s1
InChIKeyCKRVYZRPJPTVPA-VQIMIIECSA-N
MW338.46 g/mol
LogP2.68
Rot. Bonds3

About (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137341638) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137341638
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCc1cc(C)n(-c2cccc(CN3C[C@H]4CCCN4C(=O)[C@H]3C)c2)n1
InChIInChI=1S/C20H26N4O/c1-14-10-15(2)24(21-14)18-7-4-6-17(11-18)12-22-13-19-8-5-9-23(19)20(25)16(22)3/h4,6-7,10-11,16,19H,5,8-9,12-13H2,1-3H3/t16-,19-/m1/s1
InChIKeyCKRVYZRPJPTVPA-VQIMIIECSA-N
XLogP2.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137341638) is (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is Cc1cc(C)n(-c2cccc(CN3C[C@H]4CCCN4C(=O)[C@H]3C)c2)n1.
What is the InChIKey of (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is CKRVYZRPJPTVPA-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14-10-15(2)24(21-14)18-7-4-6-17(11-18)12-22-13-19-8-5-9-23(19)20(25)16(22)3/h4,6-7,10-11,16,19H,5,8-9,12-13H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 338.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).