5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

C20H20N4O3 — CID 166275562

IUPAC5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1c1n[nH]nc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C20H20N4O3/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)19(25)24-10-4-7-16(24)17-18(20(26)27)22-23-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNBPQHUJEGMIUMH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.12
Rot. Bonds4

About 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (PubChem CID 166275562) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
PubChem CID166275562
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1c1n[nH]nc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C20H20N4O3/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)19(25)24-10-4-7-16(24)17-18(20(26)27)22-23-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10H2,1H3,(H,26,27)(H,21,22,23)
InChIKeyNBPQHUJEGMIUMH-UHFFFAOYSA-N
XLogP3.12
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (CID 166275562) is 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is CC(C(=O)N1CCCC1c1n[nH]nc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is NBPQHUJEGMIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12(14-9-8-13-5-2-3-6-15(13)11-14)19(25)24-10-4-7-16(24)17-18(20(26)27)22-23-21-17/h2-3,5-6,8-9,11-12,16H,4,7,10H2,1H3,(H,26,27)(H,21,22,23).
What are the key properties of 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 166275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).