4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid

C17H17N3O4 — CID 70204557

IUPAC4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O4/c1-2-5-13-12(14(17(23)24)19-18-13)8-9-20-15(21)10-6-3-4-7-11(10)16(20)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)(H,23,24)
InChIKeyZAGUFQITUVGEPU-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.90
Rot. Bonds6

About 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid

4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid (PubChem CID 70204557) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid
PubChem CID70204557
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O4/c1-2-5-13-12(14(17(23)24)19-18-13)8-9-20-15(21)10-6-3-4-7-11(10)16(20)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)(H,23,24)
InChIKeyZAGUFQITUVGEPU-UHFFFAOYSA-N
XLogP1.90
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid (CID 70204557) is 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid is CCCc1[nH]nc(C(=O)O)c1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is ZAGUFQITUVGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-5-13-12(14(17(23)24)19-18-13)8-9-20-15(21)10-6-3-4-7-11(10)16(20)22/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)(H,23,24).
What are the key properties of 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-propyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 70204557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).