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

C16H23IN4O — CID 155248180

IUPAC5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCCCC2)nn(I)c1N
InChIInChI=1S/C16H23IN4O/c17-21-15(18)14(16(19)22)13(20-21)11-10-12-8-6-4-2-1-3-5-7-9-12/h12H,1-9,18H2,(H2,19,22)
InChIKeyARIPGLUFFNITHA-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.25
Rot. Bonds1

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

5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide (PubChem CID 155248180) has the molecular formula C16H23IN4O and a molecular weight of 414.29 g/mol. Its IUPAC name is 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide
PubChem CID155248180
Molecular FormulaC16H23IN4O
Molecular Weight414.29 g/mol
Exact Mass414.09
IUPAC Name5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCCCC2)nn(I)c1N
InChIInChI=1S/C16H23IN4O/c17-21-15(18)14(16(19)22)13(20-21)11-10-12-8-6-4-2-1-3-5-7-9-12/h12H,1-9,18H2,(H2,19,22)
InChIKeyARIPGLUFFNITHA-UHFFFAOYSA-N
XLogP3.25
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.25
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-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide (CID 155248180) is 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide is NC(=O)c1c(C#CC2CCCCCCCCC2)nn(I)c1N.
What is the InChIKey of 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide?
The InChIKey is ARIPGLUFFNITHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN4O/c17-21-15(18)14(16(19)22)13(20-21)11-10-12-8-6-4-2-1-3-5-7-9-12/h12H,1-9,18H2,(H2,19,22).
What are the key properties of 5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide?
5-amino-3-(2-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide has a molecular weight of 414.29 g/mol, XLogP of 3.25, 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-cyclodecylethynyl)-1-iodopyrazole-4-carboxamide is sourced from PubChem (CID 155248180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).