(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C21H28N4 — CID 16677840

IUPAC(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=Cn1ncc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c1C
InChIInChI=1S/C21H28N4/c1-3-25-17(2)19(13-22-25)14-24-15-20-10-7-11-23(20)16-21(24)12-18-8-5-4-6-9-18/h3-6,8-9,13,20-21H,1,7,10-12,14-16H2,2H3/t20-,21-/m0/s1
InChIKeyLKZRMHKLPWTMBV-SFTDATJTSA-N
MW336.48 g/mol
LogP3.18
Rot. Bonds5

About (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16677840) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16677840
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC=Cn1ncc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c1C
InChIInChI=1S/C21H28N4/c1-3-25-17(2)19(13-22-25)14-24-15-20-10-7-11-23(20)16-21(24)12-18-8-5-4-6-9-18/h3-6,8-9,13,20-21H,1,7,10-12,14-16H2,2H3/t20-,21-/m0/s1
InChIKeyLKZRMHKLPWTMBV-SFTDATJTSA-N
XLogP3.18
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 16677840) is (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C=Cn1ncc(CN2C[C@@H]3CCCN3C[C@@H]2Cc2ccccc2)c1C.
What is the InChIKey of (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LKZRMHKLPWTMBV-SFTDATJTSA-N. The full InChI is InChI=1S/C21H28N4/c1-3-25-17(2)19(13-22-25)14-24-15-20-10-7-11-23(20)16-21(24)12-18-8-5-4-6-9-18/h3-6,8-9,13,20-21H,1,7,10-12,14-16H2,2H3/t20-,21-/m0/s1.
What are the key properties of (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 336.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16677840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).