2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide

C14H10FN3O2 — CID 116787533

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide
SMILESO=C(Nc1cccnn1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H10FN3O2/c15-12-9-10(3-2-8-19)5-6-11(12)14(20)17-13-4-1-7-16-18-13/h1,4-7,9,19H,8H2,(H,17,18,20)
InChIKeyOJIXCDSIRAHCMV-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.21
Rot. Bonds2

About 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide (PubChem CID 116787533) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide
PubChem CID116787533
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide
SMILESO=C(Nc1cccnn1)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H10FN3O2/c15-12-9-10(3-2-8-19)5-6-11(12)14(20)17-13-4-1-7-16-18-13/h1,4-7,9,19H,8H2,(H,17,18,20)
InChIKeyOJIXCDSIRAHCMV-UHFFFAOYSA-N
XLogP1.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.21
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

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-yl)benzamide
CID 63562624
2,4-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821042
2-fluoro-4-hydroxy-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 107677282
2-fluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylbenzamide
CID 102820853
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389036
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
N-benzyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 60817211
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-pyridazin-3-ylbenzamide
CID 116787556
2,5-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821008
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 60820829
2-chloro-3-fluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821048

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide (CID 116787533) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide is O=C(Nc1cccnn1)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide?
The InChIKey is OJIXCDSIRAHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c15-12-9-10(3-2-8-19)5-6-11(12)14(20)17-13-4-1-7-16-18-13/h1,4-7,9,19H,8H2,(H,17,18,20).
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide has a molecular weight of 271.25 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzamide is sourced from PubChem (CID 116787533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).