1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione

C8H9N3O2 — CID 60977309

IUPAC1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cn[nH]c1
InChIInChI=1S/C8H9N3O2/c12-7-1-2-8(13)11(7)5-6-3-9-10-4-6/h3-4H,1-2,5H2,(H,9,10)
InChIKeyHXXIRPDNKPFTTR-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.06
Rot. Bonds2

About 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione

1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 60977309) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione
PubChem CID60977309
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cn[nH]c1
InChIInChI=1S/C8H9N3O2/c12-7-1-2-8(13)11(7)5-6-3-9-10-4-6/h3-4H,1-2,5H2,(H,9,10)
InChIKeyHXXIRPDNKPFTTR-UHFFFAOYSA-N
XLogP0.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.06
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 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione (CID 60977309) is 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is HXXIRPDNKPFTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c12-7-1-2-8(13)11(7)5-6-3-9-10-4-6/h3-4H,1-2,5H2,(H,9,10).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione?
1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 179.18 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 60977309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).