2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

C21H21N5O3 — CID 122191476

IUPAC2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIInChI=1S/C21H21N5O3/c27-20(7-6-15-4-2-1-3-5-15)25-11-9-17(13-25)26-14-19(23-24-26)18-12-16(21(28)29)8-10-22-18/h1-5,8,10,12,14,17H,6-7,9,11,13H2,(H,28,29)
InChIKeyBMDGMELYSLPYAP-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.44
Rot. Bonds6

About 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191476) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191476
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIInChI=1S/C21H21N5O3/c27-20(7-6-15-4-2-1-3-5-15)25-11-9-17(13-25)26-14-19(23-24-26)18-12-16(21(28)29)8-10-22-18/h1-5,8,10,12,14,17H,6-7,9,11,13H2,(H,28,29)
InChIKeyBMDGMELYSLPYAP-UHFFFAOYSA-N
XLogP2.44
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (CID 122191476) is 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1.
What is the InChIKey of 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BMDGMELYSLPYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(7-6-15-4-2-1-3-5-15)25-11-9-17(13-25)26-14-19(23-24-26)18-12-16(21(28)29)8-10-22-18/h1-5,8,10,12,14,17H,6-7,9,11,13H2,(H,28,29).
What are the key properties of 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).