5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C15H15FN4O — CID 106217826

IUPAC5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(C#CCN)ccc1F)c1cn[nH]c1
InChIInChI=1S/C15H15FN4O/c1-10(12-8-18-19-9-12)20-15(21)13-7-11(3-2-6-17)4-5-14(13)16/h4-5,7-10H,6,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyYBEMGEZJUVDTEG-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.35
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 106217826) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID106217826
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(C#CCN)ccc1F)c1cn[nH]c1
InChIInChI=1S/C15H15FN4O/c1-10(12-8-18-19-9-12)20-15(21)13-7-11(3-2-6-17)4-5-14(13)16/h4-5,7-10H,6,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyYBEMGEZJUVDTEG-UHFFFAOYSA-N
XLogP1.35
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.35
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

3-(3-aminoprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217820
2-(3-aminoprop-1-ynyl)-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217837
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 61466175
2,3-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856738
2-chloro-4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103855757
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217781
2,5-difluoro-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856245
5-amino-2-fluoro-3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208086
4-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 103856090
2-amino-5-hydroxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208042
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 106217826) is 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc(C#CCN)ccc1F)c1cn[nH]c1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is YBEMGEZJUVDTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-10(12-8-18-19-9-12)20-15(21)13-7-11(3-2-6-17)4-5-14(13)16/h4-5,7-10H,6,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 286.31 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 106217826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).