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

C22H32N4 — CID 16677777

IUPAC(3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCCn1ncc(CN2C[C@@H]3CCCN3C[C@H]2Cc2ccccc2)c1C
InChIInChI=1S/C22H32N4/c1-3-11-26-18(2)20(14-23-26)15-25-16-21-10-7-12-24(21)17-22(25)13-19-8-5-4-6-9-19/h4-6,8-9,14,21-22H,3,7,10-13,15-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyGNRKDDUBLFBBEB-FCHUYYIVSA-N
MW352.53 g/mol
LogP3.49
Rot. Bonds6

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

(3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 16677777) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID16677777
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name(3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCCn1ncc(CN2C[C@@H]3CCCN3C[C@H]2Cc2ccccc2)c1C
InChIInChI=1S/C22H32N4/c1-3-11-26-18(2)20(14-23-26)15-25-16-21-10-7-12-24(21)17-22(25)13-19-8-5-4-6-9-19/h4-6,8-9,14,21-22H,3,7,10-13,15-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyGNRKDDUBLFBBEB-FCHUYYIVSA-N
XLogP3.49
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-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 (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 16677777) is (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCCn1ncc(CN2C[C@@H]3CCCN3C[C@H]2Cc2ccccc2)c1C.
What is the InChIKey of (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GNRKDDUBLFBBEB-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H32N4/c1-3-11-26-18(2)20(14-23-26)15-25-16-21-10-7-12-24(21)17-22(25)13-19-8-5-4-6-9-19/h4-6,8-9,14,21-22H,3,7,10-13,15-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 352.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-benzyl-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 16677777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).