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

C19H17N5O3 — CID 122191474

IUPAC2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C19H17N5O3/c25-18(13-4-2-1-3-5-13)23-9-7-15(11-23)24-12-17(21-22-24)16-10-14(19(26)27)6-8-20-16/h1-6,8,10,12,15H,7,9,11H2,(H,26,27)
InChIKeyQAMWHKMCPLOTNR-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.13
Rot. Bonds4

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

2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191474) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191474
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C19H17N5O3/c25-18(13-4-2-1-3-5-13)23-9-7-15(11-23)24-12-17(21-22-24)16-10-14(19(26)27)6-8-20-16/h1-6,8,10,12,15H,7,9,11H2,(H,26,27)
InChIKeyQAMWHKMCPLOTNR-UHFFFAOYSA-N
XLogP2.13
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-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 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191474) is 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)C3)nn2)c1.
What is the InChIKey of 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is QAMWHKMCPLOTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-18(13-4-2-1-3-5-13)23-9-7-15(11-23)24-12-17(21-22-24)16-10-14(19(26)27)6-8-20-16/h1-6,8,10,12,15H,7,9,11H2,(H,26,27).
What are the key properties of 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 363.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).