3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C15H14FN3O2 — CID 106217781

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(C#CCO)c(F)c1)c1cn[nH]c1
InChIInChI=1S/C15H14FN3O2/c1-10(13-8-17-18-9-13)19-15(21)12-5-4-11(3-2-6-20)14(16)7-12/h4-5,7-10,20H,6H2,1H3,(H,17,18)(H,19,21)
InChIKeySKGXWCIRALWFPF-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.38
Rot. Bonds3

About 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 106217781) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID106217781
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(C#CCO)c(F)c1)c1cn[nH]c1
InChIInChI=1S/C15H14FN3O2/c1-10(13-8-17-18-9-13)19-15(21)12-5-4-11(3-2-6-20)14(16)7-12/h4-5,7-10,20H,6H2,1H3,(H,17,18)(H,19,21)
InChIKeySKGXWCIRALWFPF-UHFFFAOYSA-N
XLogP1.38
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 103856090
3-fluoro-N-hexan-2-yl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62200463
2-(3-aminoprop-1-ynyl)-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217837
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxypropyl)benzamide
CID 102700170
3-(3-aminoprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217820
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217826
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641767
5-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 113339663
3-methoxy-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856038
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64686483
4-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218102
3-(2-aminoethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217042

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 106217781) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1ccc(C#CCO)c(F)c1)c1cn[nH]c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is SKGXWCIRALWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-10(13-8-17-18-9-13)19-15(21)12-5-4-11(3-2-6-20)14(16)7-12/h4-5,7-10,20H,6H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 287.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 106217781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).