1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid

C16H19N3O2 — CID 106977500

IUPAC1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1nncc2ccccc12
InChIInChI=1S/C16H19N3O2/c1-2-8-16(15(20)21)9-5-10-19(16)14-13-7-4-3-6-12(13)11-17-18-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21)
InChIKeyXGJDBAIEVGDJJJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.85
Rot. Bonds4

About 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid

1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977500) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977500
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1nncc2ccccc12
InChIInChI=1S/C16H19N3O2/c1-2-8-16(15(20)21)9-5-10-19(16)14-13-7-4-3-6-12(13)11-17-18-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21)
InChIKeyXGJDBAIEVGDJJJ-UHFFFAOYSA-N
XLogP2.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid (CID 106977500) is 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1c1nncc2ccccc12.
What is the InChIKey of 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is XGJDBAIEVGDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-8-16(15(20)21)9-5-10-19(16)14-13-7-4-3-6-12(13)11-17-18-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,20,21).
What are the key properties of 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid?
1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phthalazin-1-yl-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).