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

C21H28N4O — CID 92595563

IUPAC(3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC=Cn1ncc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)c1C
InChIInChI=1S/C21H28N4O/c1-3-25-16(2)18(11-22-25)12-23-14-20-10-21(26)15-24(20)13-19(23)9-17-7-5-4-6-8-17/h3-8,11,19-21,26H,1,9-10,12-15H2,2H3/t19-,20-,21+/m0/s1
InChIKeyUDJHKXNPDSNIHX-PCCBWWKXSA-N
MW352.48 g/mol
LogP2.15
Rot. Bonds5

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

(3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 92595563) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID92595563
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC=Cn1ncc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)c1C
InChIInChI=1S/C21H28N4O/c1-3-25-16(2)18(11-22-25)12-23-14-20-10-21(26)15-24(20)13-19(23)9-17-7-5-4-6-8-17/h3-8,11,19-21,26H,1,9-10,12-15H2,2H3/t19-,20-,21+/m0/s1
InChIKeyUDJHKXNPDSNIHX-PCCBWWKXSA-N
XLogP2.15
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 92595563) is (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is C=Cn1ncc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)c1C.
What is the InChIKey of (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is UDJHKXNPDSNIHX-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-25-16(2)18(11-22-25)12-23-14-20-10-21(26)15-24(20)13-19(23)9-17-7-5-4-6-8-17/h3-8,11,19-21,26H,1,9-10,12-15H2,2H3/t19-,20-,21+/m0/s1.
What are the key properties of (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 352.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 92595563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).