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

C19H21N3O4 — CID 70207355

IUPAC4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1CC(CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O4/c1-3-7-15-14(16(19(25)26)21-20-15)10-11(4-2)22-17(23)12-8-5-6-9-13(12)18(22)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyVLHTYYPFJFKHHM-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.68
Rot. Bonds7

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

4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid (PubChem CID 70207355) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid
PubChem CID70207355
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1CC(CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O4/c1-3-7-15-14(16(19(25)26)21-20-15)10-11(4-2)22-17(23)12-8-5-6-9-13(12)18(22)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyVLHTYYPFJFKHHM-UHFFFAOYSA-N
XLogP2.68
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid (CID 70207355) is 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid is CCCc1[nH]nc(C(=O)O)c1CC(CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is VLHTYYPFJFKHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-7-15-14(16(19(25)26)21-20-15)10-11(4-2)22-17(23)12-8-5-6-9-13(12)18(22)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,20,21)(H,25,26).
What are the key properties of 4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid?
4-[2-(1,3-dioxoisoindol-2-yl)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.68, 7 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)butyl]-5-propyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 70207355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).