2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione

C13H11N3O2 — CID 60975233

IUPAC2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C13H11N3O2/c17-12-7-9-3-1-2-4-11(9)13(18)16(12)8-10-5-6-14-15-10/h1-6H,7-8H2,(H,14,15)
InChIKeyVWIVEDXREOHZTN-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.13
Rot. Bonds2

About 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione

2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione (PubChem CID 60975233) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
PubChem CID60975233
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ccn[nH]1
InChIInChI=1S/C13H11N3O2/c17-12-7-9-3-1-2-4-11(9)13(18)16(12)8-10-5-6-14-15-10/h1-6H,7-8H2,(H,14,15)
InChIKeyVWIVEDXREOHZTN-UHFFFAOYSA-N
XLogP1.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.13
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 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione (CID 60975233) is 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1Cc1ccn[nH]1.
What is the InChIKey of 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is VWIVEDXREOHZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-12-7-9-3-1-2-4-11(9)13(18)16(12)8-10-5-6-14-15-10/h1-6H,7-8H2,(H,14,15).
What are the key properties of 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 241.25 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 60975233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).