5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H23N3O2 — CID 114513092

IUPAC5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CCCc3cn[nH]c3C)C(=O)C2C1
InChIInChI=1S/C16H23N3O2/c1-3-11-7-13-14(8-11)16(21)19(15(13)20)6-4-5-12-9-17-18-10(12)2/h9,11,13-14H,3-8H2,1-2H3,(H,17,18)
InChIKeyMHCZOGWSGAYFNP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.07
Rot. Bonds5

About 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513092) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513092
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(CCCc3cn[nH]c3C)C(=O)C2C1
InChIInChI=1S/C16H23N3O2/c1-3-11-7-13-14(8-11)16(21)19(15(13)20)6-4-5-12-9-17-18-10(12)2/h9,11,13-14H,3-8H2,1-2H3,(H,17,18)
InChIKeyMHCZOGWSGAYFNP-UHFFFAOYSA-N
XLogP2.07
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513092) is 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(CCCc3cn[nH]c3C)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is MHCZOGWSGAYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-11-7-13-14(8-11)16(21)19(15(13)20)6-4-5-12-9-17-18-10(12)2/h9,11,13-14H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 289.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).