3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide

C15H13N3O2 — CID 60817360

IUPAC3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
SMILESO=C(Nc1cnccn1)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H13N3O2/c19-9-2-1-4-12-5-3-6-13(10-12)15(20)18-14-11-16-7-8-17-14/h3,5-8,10-11,19H,2,9H2,(H,17,18,20)
InChIKeyHREJAZOTWINFOG-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.46
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide

3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide (PubChem CID 60817360) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
PubChem CID60817360
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
SMILESO=C(Nc1cnccn1)c1cccc(C#CCCO)c1
InChIInChI=1S/C15H13N3O2/c19-9-2-1-4-12-5-3-6-13(10-12)15(20)18-14-11-16-7-8-17-14/h3,5-8,10-11,19H,2,9H2,(H,17,18,20)
InChIKeyHREJAZOTWINFOG-UHFFFAOYSA-N
XLogP1.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60817007
4-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzamide
CID 60817307
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389074
3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231169
3-(phenylsulfanylamino)-N-pyrazin-2-ylbenzamide
CID 170977014
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62199009
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
N-[3-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62200673
4-[3-(2-pyrazin-2-ylsulfanylethoxy)phenyl]but-3-yn-1-ol
CID 63381290
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 102821209

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide (CID 60817360) is 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide is O=C(Nc1cnccn1)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide?
The InChIKey is HREJAZOTWINFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-9-2-1-4-12-5-3-6-13(10-12)15(20)18-14-11-16-7-8-17-14/h3,5-8,10-11,19H,2,9H2,(H,17,18,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide?
3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide has a molecular weight of 267.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide is sourced from PubChem (CID 60817360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).