5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide

C15H21IN4O — CID 155248424

IUPAC5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCCC2)nn(I)c1N
InChIInChI=1S/C15H21IN4O/c16-20-14(17)13(15(18)21)12(19-20)10-9-11-7-5-3-1-2-4-6-8-11/h11H,1-8,17H2,(H2,18,21)
InChIKeyIYRYTTFJWFITQF-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.86
Rot. Bonds1

About 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide

5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide (PubChem CID 155248424) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide
PubChem CID155248424
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCCC2)nn(I)c1N
InChIInChI=1S/C15H21IN4O/c16-20-14(17)13(15(18)21)12(19-20)10-9-11-7-5-3-1-2-4-6-8-11/h11H,1-8,17H2,(H2,18,21)
InChIKeyIYRYTTFJWFITQF-UHFFFAOYSA-N
XLogP2.86
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide (CID 155248424) is 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide is NC(=O)c1c(C#CC2CCCCCCCC2)nn(I)c1N.
What is the InChIKey of 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide?
The InChIKey is IYRYTTFJWFITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN4O/c16-20-14(17)13(15(18)21)12(19-20)10-9-11-7-5-3-1-2-4-6-8-11/h11H,1-8,17H2,(H2,18,21).
What are the key properties of 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide?
5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-cyclononylethynyl)-1-iodopyrazole-4-carboxamide is sourced from PubChem (CID 155248424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).