3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone

C18H20ClN5O4 — CID 4863018

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 4863018) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
• PubChem CID: 4863018
• Molecular Formula: C18H20ClN5O4
• Molecular Weight: 405.84 g/mol
• Exact Mass: 405.12
• IUPAC Name: 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
• SMILES: O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1CCN2CCCC2C1
• InChI: InChI=1S/C18H20ClN5O4/c19-15-10-13(24(26)27)3-4-17(15)28-12-23-7-5-16(20-23)18(25)22-9-8-21-6-1-2-14(21)11-22/h3-5,7,10,14H,1-2,6,8-9,11-12H2
• InChIKey: ZRBWGSFWOMJACR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.84
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?

The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone (CID 4863018) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone.

What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?

The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1CCN2CCCC2C1.

What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?

The InChIKey is ZRBWGSFWOMJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c19-15-10-13(24(26)27)3-4-17(15)28-12-23-7-5-16(20-23)18(25)22-9-8-21-6-1-2-14(21)11-22/h3-5,7,10,14H,1-2,6,8-9,11-12H2.

What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 405.84 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 4863018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).