4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide

C14H13FN4O — CID 60822421

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2ccc(C#CCN)cc2F)n1
InChIInChI=1S/C14H13FN4O/c1-19-8-6-13(18-19)17-14(20)11-5-4-10(3-2-7-16)9-12(11)15/h4-6,8-9H,7,16H2,1H3,(H,17,18,20)
InChIKeyJFKQBGWJHPTNRF-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.12
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 60822421) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID60822421
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2ccc(C#CCN)cc2F)n1
InChIInChI=1S/C14H13FN4O/c1-19-8-6-13(18-19)17-14(20)11-5-4-10(3-2-7-16)9-12(11)15/h4-6,8-9H,7,16H2,1H3,(H,17,18,20)
InChIKeyJFKQBGWJHPTNRF-UHFFFAOYSA-N
XLogP1.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.12
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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 62902537
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-fluorobenzamide
CID 65482558
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-fluoro-4-pyridinyl)benzamide
CID 107595348
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 60821186
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121304
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 54921728
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106027566
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide (CID 60822421) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide is Cn1ccc(NC(=O)c2ccc(C#CCN)cc2F)n1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is JFKQBGWJHPTNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-19-8-6-13(18-19)17-14(20)11-5-4-10(3-2-7-16)9-12(11)15/h4-6,8-9H,7,16H2,1H3,(H,17,18,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 272.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 60822421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).