benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C25H26N4O2 — CID 139359157

IUPACbenzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C=C(c2cnn(Cc3ccccc3)c2)N2CCC[C@H]2C1
InChIInChI=1S/C25H26N4O2/c30-25(31-19-21-10-5-2-6-11-21)27-17-23-12-7-13-29(23)24(18-27)22-14-26-28(16-22)15-20-8-3-1-4-9-20/h1-6,8-11,14,16,18,23H,7,12-13,15,17,19H2/t23-/m0/s1
InChIKeyBGTCDQLXGSNXNL-QHCPKHFHSA-N
MW414.51 g/mol
LogP4.35
Rot. Bonds5

About benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 139359157) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID139359157
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Namebenzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCc1ccccc1)N1C=C(c2cnn(Cc3ccccc3)c2)N2CCC[C@H]2C1
InChIInChI=1S/C25H26N4O2/c30-25(31-19-21-10-5-2-6-11-21)27-17-23-12-7-13-29(23)24(18-27)22-14-26-28(16-22)15-20-8-3-1-4-9-20/h1-6,8-11,14,16,18,23H,7,12-13,15,17,19H2/t23-/m0/s1
InChIKeyBGTCDQLXGSNXNL-QHCPKHFHSA-N
XLogP4.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

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CID 156613475
benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
CID 15637681
benzyl 3-methylpiperidine-1-carboxylate;ethane
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benzyl (4S)-4-phenyl-4,5-dihydroimidazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 139359157) is benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is O=C(OCc1ccccc1)N1C=C(c2cnn(Cc3ccccc3)c2)N2CCC[C@H]2C1.
What is the InChIKey of benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is BGTCDQLXGSNXNL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-25(31-19-21-10-5-2-6-11-21)27-17-23-12-7-13-29(23)24(18-27)22-14-26-28(16-22)15-20-8-3-1-4-9-20/h1-6,8-11,14,16,18,23H,7,12-13,15,17,19H2/t23-/m0/s1.
What are the key properties of benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 139359157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).