5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid

C14H14N4O4 — CID 166430204

IUPAC5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)Nc2c[nH]c(=O)c(C(=O)O)c2)N=N1
InChIInChI=1S/C14H14N4O4/c1-2-3-5-14(17-18-14)6-4-11(19)16-9-7-10(13(21)22)12(20)15-8-9/h1,7-8H,3-6H2,(H,15,20)(H,16,19)(H,21,22)
InChIKeyJZMNMODOMFNXQD-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.37
Rot. Bonds7

About 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid

5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 166430204) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID166430204
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)Nc2c[nH]c(=O)c(C(=O)O)c2)N=N1
InChIInChI=1S/C14H14N4O4/c1-2-3-5-14(17-18-14)6-4-11(19)16-9-7-10(13(21)22)12(20)15-8-9/h1,7-8H,3-6H2,(H,15,20)(H,16,19)(H,21,22)
InChIKeyJZMNMODOMFNXQD-UHFFFAOYSA-N
XLogP1.37
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide
CID 166430503
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide
CID 167990514
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 154872250

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid (CID 166430204) is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid is C#CCCC1(CCC(=O)Nc2c[nH]c(=O)c(C(=O)O)c2)N=N1.
What is the InChIKey of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is JZMNMODOMFNXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-2-3-5-14(17-18-14)6-4-11(19)16-9-7-10(13(21)22)12(20)15-8-9/h1,7-8H,3-6H2,(H,15,20)(H,16,19)(H,21,22).
What are the key properties of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid?
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166430204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).