2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid

C20H20N4O3 — CID 129450532

IUPAC2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(N3CC[C@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-27-17-9-7-16(8-10-17)24-21-18(20(25)26)19(22-24)23-12-11-15(13-23)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyOZJVMMNJWJYZLB-HNNXBMFYSA-N
MW364.41 g/mol
LogP2.97
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid

2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid (PubChem CID 129450532) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
PubChem CID129450532
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(N3CC[C@H](c4ccccc4)C3)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-27-17-9-7-16(8-10-17)24-21-18(20(25)26)19(22-24)23-12-11-15(13-23)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,25,26)/t15-/m0/s1
InChIKeyOZJVMMNJWJYZLB-HNNXBMFYSA-N
XLogP2.97
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid (CID 129450532) is 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c(N3CC[C@H](c4ccccc4)C3)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
The InChIKey is OZJVMMNJWJYZLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-17-9-7-16(8-10-17)24-21-18(20(25)26)19(22-24)23-12-11-15(13-23)14-5-3-2-4-6-14/h2-10,15H,11-13H2,1H3,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid?
2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(3R)-3-phenylpyrrolidin-1-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 129450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).