1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide

C16H18N4O — CID 106223477

IUPAC1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C16H18N4O/c1-3-5-13(4-2)18-16(21)15-10-11-20(19-15)14-8-6-12(17)7-9-14/h2,6-11,13H,3,5,17H2,1H3,(H,18,21)
InChIKeyNOELTAOEKRGZNF-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide

1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide (PubChem CID 106223477) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
PubChem CID106223477
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide
SMILESC#CC(CCC)NC(=O)c1ccn(-c2ccc(N)cc2)n1
InChIInChI=1S/C16H18N4O/c1-3-5-13(4-2)18-16(21)15-10-11-20(19-15)14-8-6-12(17)7-9-14/h2,6-11,13H,3,5,17H2,1H3,(H,18,21)
InChIKeyNOELTAOEKRGZNF-UHFFFAOYSA-N
XLogP1.99
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-N-but-3-yn-2-ylpyrazole-3-carboxamide
CID 114414651
1-(4-aminophenyl)-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 43475362
1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
CID 104827235
1-(4-aminophenyl)-N-(2-methylbutyl)pyrazole-3-carboxamide
CID 62700733
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787
(2R)-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 107562752
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
CID 106230555

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide (CID 106223477) is 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide is C#CC(CCC)NC(=O)c1ccn(-c2ccc(N)cc2)n1.
What is the InChIKey of 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide?
The InChIKey is NOELTAOEKRGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-5-13(4-2)18-16(21)15-10-11-20(19-15)14-8-6-12(17)7-9-14/h2,6-11,13H,3,5,17H2,1H3,(H,18,21).
What are the key properties of 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide?
1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide has a molecular weight of 282.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-hex-1-yn-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 106223477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).