5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid

C12H13N3O3 — CID 106222767

IUPAC5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
SMILESC#CCCCNC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H13N3O3/c1-2-3-4-5-14-12(18)15-10-6-9(11(16)17)7-13-8-10/h1,6-8H,3-5H2,(H,16,17)(H2,14,15,18)
InChIKeyRFNZSAVXSLPQLP-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.31
Rot. Bonds5

About 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid

5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid (PubChem CID 106222767) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
PubChem CID106222767
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
SMILESC#CCCCNC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H13N3O3/c1-2-3-4-5-14-12(18)15-10-6-9(11(16)17)7-13-8-10/h1,6-8H,3-5H2,(H,16,17)(H2,14,15,18)
InChIKeyRFNZSAVXSLPQLP-UHFFFAOYSA-N
XLogP1.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(dimethylamino)butylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157813
5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 79361812
5-(2-methylsulfonylethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63157485
5-[2-(methanesulfonamido)ethylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157529
1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
CID 103709982
5-(2-methylprop-2-enylcarbamoylamino)pyridine-3-carboxylic acid
CID 114618025
5-(benzylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158025
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
5-(2-thiophen-3-ylethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158090
5-(2-cyclopentyloxyethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63833702
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015
5-(1,3-thiazol-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63824516

Frequently Asked Questions

What is the IUPAC name of 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid (CID 106222767) is 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid is C#CCCCNC(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid?
The InChIKey is RFNZSAVXSLPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-3-4-5-14-12(18)15-10-6-9(11(16)17)7-13-8-10/h1,6-8H,3-5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid?
5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 106222767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).