acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane

C15H16N4O2 — CID 143248982

IUPACacetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
SMILESC#C.CC.N#Cc1cnn(-c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C11H8N4O2.C2H6.C2H2/c12-5-8-6-14-15(10(8)13)9-3-1-2-7(4-9)11(16)17;2*1-2/h1-4,6H,13H2,(H,16,17);1-2H3;1-2H
InChIKeyRCJOWVLRMMWGES-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.30
Rot. Bonds2

About acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane

acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane (PubChem CID 143248982) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane.

Molecular Properties

Compound Nameacetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
PubChem CID143248982
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Nameacetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane
SMILESC#C.CC.N#Cc1cnn(-c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C11H8N4O2.C2H6.C2H2/c12-5-8-6-14-15(10(8)13)9-3-1-2-7(4-9)11(16)17;2*1-2/h1-4,6H,13H2,(H,16,17);1-2H3;1-2H
InChIKeyRCJOWVLRMMWGES-UHFFFAOYSA-N
XLogP2.30
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane?
The IUPAC name of acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane (CID 143248982) is acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane.
What is the SMILES notation for acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane?
The canonical SMILES for acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane is C#C.CC.N#Cc1cnn(-c2cccc(C(=O)O)c2)c1N.
What is the InChIKey of acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane?
The InChIKey is RCJOWVLRMMWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2.C2H6.C2H2/c12-5-8-6-14-15(10(8)13)9-3-1-2-7(4-9)11(16)17;2*1-2/h1-4,6H,13H2,(H,16,17);1-2H3;1-2H.
What are the key properties of acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane?
acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane has a molecular weight of 284.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(5-amino-4-cyanopyrazol-1-yl)benzoic acid;ethane is sourced from PubChem (CID 143248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).