5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide

C14H12N4O2 — CID 116787521

IUPAC5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide
SMILESO=C(Nc1cccnn1)c1ccc(C#CCCO)cn1
InChIInChI=1S/C14H12N4O2/c19-9-2-1-4-11-6-7-12(15-10-11)14(20)17-13-5-3-8-16-18-13/h3,5-8,10,19H,2,9H2,(H,17,18,20)
InChIKeyRCJFJBXTBZUXQG-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.86
Rot. Bonds3

About 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide (PubChem CID 116787521) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide
PubChem CID116787521
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide
SMILESO=C(Nc1cccnn1)c1ccc(C#CCCO)cn1
InChIInChI=1S/C14H12N4O2/c19-9-2-1-4-11-6-7-12(15-10-11)14(20)17-13-5-3-8-16-18-13/h3,5-8,10,19H,2,9H2,(H,17,18,20)
InChIKeyRCJFJBXTBZUXQG-UHFFFAOYSA-N
XLogP0.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-phenylpyridine-2-carboxamide
CID 62960751
5-(4-hydroxybut-1-ynyl)-N-(4-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 62959332
5-(4-hydroxybut-1-ynyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62960232
N-[2-(ethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 62959512
4-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzamide
CID 60817307
5-(4-hydroxybut-1-ynyl)-N-(2-methylcyclopropyl)pyridine-2-carboxamide
CID 55151928
(E)-3-[6-(pyridazin-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 116787726
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 62958957
5-(4-hydroxybut-1-ynyl)-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 62960261
5-(4-hydroxybut-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 63960546
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 62959339
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide
CID 116787533

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide (CID 116787521) is 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide is O=C(Nc1cccnn1)c1ccc(C#CCCO)cn1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide?
The InChIKey is RCJFJBXTBZUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-9-2-1-4-11-6-7-12(15-10-11)14(20)17-13-5-3-8-16-18-13/h3,5-8,10,19H,2,9H2,(H,17,18,20).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide has a molecular weight of 268.28 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-pyridazin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 116787521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).