5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid

C13H15N3O3 — CID 114161561

IUPAC5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESC#CC(CC)NC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H15N3O3/c1-3-10(4-2)16-13(19)15-8-9-5-6-11(12(17)18)14-7-9/h1,5-7,10H,4,8H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyDDAPIWSTJRVKQX-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.99
Rot. Bonds5

About 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid

5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 114161561) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID114161561
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESC#CC(CC)NC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C13H15N3O3/c1-3-10(4-2)16-13(19)15-8-9-5-6-11(12(17)18)14-7-9/h1,5-7,10H,4,8H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyDDAPIWSTJRVKQX-UHFFFAOYSA-N
XLogP0.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-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

Related Compounds

5-[[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090541
5-[[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095512
5-[[[(2R)-2-aminopropanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81100486
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[(3-aminobutanoylamino)methyl]pyridine-2-carboxylic acid
CID 81100485
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 113465161
5-bromo-N-pent-1-yn-3-ylpyridine-2-carboxamide
CID 103579168
5-[[(2-amino-2-ethylbutanoyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099373
5-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81098482
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 83017675

Frequently Asked Questions

What is the IUPAC name of 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid (CID 114161561) is 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid is C#CC(CC)NC(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is DDAPIWSTJRVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-10(4-2)16-13(19)15-8-9-5-6-11(12(17)18)14-7-9/h1,5-7,10H,4,8H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(pent-1-yn-3-ylcarbamoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114161561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).