(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C18H20N4O2 — CID 165424262

IUPAC(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H20N4O2/c1-13-17(23)20-10-2-4-16(20)18(24)21(13)12-14-5-7-15(8-6-14)22-11-3-9-19-22/h3,5-9,11,13,16H,2,4,10,12H2,1H3/t13-,16-/m0/s1
InChIKeyLWRHXFWQCUZGRQ-BBRMVZONSA-N
MW324.38 g/mol
LogP1.59
Rot. Bonds3

About (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 165424262) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID165424262
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H20N4O2/c1-13-17(23)20-10-2-4-16(20)18(24)21(13)12-14-5-7-15(8-6-14)22-11-3-9-19-22/h3,5-9,11,13,16H,2,4,10,12H2,1H3/t13-,16-/m0/s1
InChIKeyLWRHXFWQCUZGRQ-BBRMVZONSA-N
XLogP1.59
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944263
2-[(4-ethylphenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106900870
(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165420670
(3S,8aR)-2-[(3-chlorophenyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418821
3-methyl-2-(1,2-oxazol-5-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106422203
2-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924887
methyl 1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027872
3-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-ol
CID 114681410
[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 81492961
(3S,6S)-1,3,6-trimethyl-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine-2,5-dione
CID 165426894
1-[(4-pyrazol-1-ylphenyl)methyl]piperidine-3-carbaldehyde
CID 62660628
1,3,5-trimethyl-4-[(2R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 95611766

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 165424262) is (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is LWRHXFWQCUZGRQ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-13-17(23)20-10-2-4-16(20)18(24)21(13)12-14-5-7-15(8-6-14)22-11-3-9-19-22/h3,5-9,11,13,16H,2,4,10,12H2,1H3/t13-,16-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 324.38 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 165424262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).