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

C12H15N3O2 — CID 114513084

IUPAC5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cn[nH]c3)C(=O)C2C1
InChIInChI=1S/C12H15N3O2/c1-2-7-3-9-10(4-7)12(17)15(11(9)16)8-5-13-14-6-8/h5-7,9-10H,2-4H2,1H3,(H,13,14)
InChIKeyNJMCCCAZQRVFLK-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.34
Rot. Bonds2

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

5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513084) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513084
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC1CC2C(=O)N(c3cn[nH]c3)C(=O)C2C1
InChIInChI=1S/C12H15N3O2/c1-2-7-3-9-10(4-7)12(17)15(11(9)16)8-5-13-14-6-8/h5-7,9-10H,2-4H2,1H3,(H,13,14)
InChIKeyNJMCCCAZQRVFLK-UHFFFAOYSA-N
XLogP1.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512190
6-amino-3-(1H-pyrazol-4-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82402977
2-(3-bromophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512682
5-ethyl-2-(5-iodo-2-pyridinyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512713
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
3,5-dimethyl-1-(1H-pyrazol-4-yl)piperidine
CID 131154051
2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512716
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
4-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-1H-pyrazole
CID 95566830
5-(aminomethyl)-4-methyl-3-(1H-pyrazol-4-yl)-1,3-oxazolidin-2-one
CID 112710446
2-(2-bromo-5-methylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512738
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pyridine-4-carboxylic acid
CID 114512335

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513084) is 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC1CC2C(=O)N(c3cn[nH]c3)C(=O)C2C1.
What is the InChIKey of 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is NJMCCCAZQRVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-7-3-9-10(4-7)12(17)15(11(9)16)8-5-13-14-6-8/h5-7,9-10H,2-4H2,1H3,(H,13,14).
What are the key properties of 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 233.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1H-pyrazol-4-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).