5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide

C14H20N4O2 — CID 166809312

IUPAC5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCC2)nn(O)c1N
InChIInChI=1S/C14H20N4O2/c15-13-12(14(16)19)11(17-18(13)20)9-8-10-6-4-2-1-3-5-7-10/h10,20H,1-7,15H2,(H2,16,19)
InChIKeyNYEUSRBDKANYCA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.51
Rot. Bonds1

About 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide

5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide (PubChem CID 166809312) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide
PubChem CID166809312
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide
SMILESNC(=O)c1c(C#CC2CCCCCCC2)nn(O)c1N
InChIInChI=1S/C14H20N4O2/c15-13-12(14(16)19)11(17-18(13)20)9-8-10-6-4-2-1-3-5-7-10/h10,20H,1-7,15H2,(H2,16,19)
InChIKeyNYEUSRBDKANYCA-UHFFFAOYSA-N
XLogP1.51
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide (CID 166809312) is 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide is NC(=O)c1c(C#CC2CCCCCCC2)nn(O)c1N.
What is the InChIKey of 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide?
The InChIKey is NYEUSRBDKANYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c15-13-12(14(16)19)11(17-18(13)20)9-8-10-6-4-2-1-3-5-7-10/h10,20H,1-7,15H2,(H2,16,19).
What are the key properties of 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide?
5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-cyclooctylethynyl)-1-hydroxypyrazole-4-carboxamide is sourced from PubChem (CID 166809312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).