ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate

C12H19AsN2O2 — CID 173179527

IUPACethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2)c1[AsH2]
InChIInChI=1S/C12H19AsN2O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3
InChIKeyVDQAHQODSQLHRJ-UHFFFAOYSA-N
MW298.22 g/mol
LogP0.82
Rot. Bonds3

About ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate

ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate (PubChem CID 173179527) has the molecular formula C12H19AsN2O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
PubChem CID173179527
Molecular FormulaC12H19AsN2O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC Nameethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCCCC2)c1[AsH2]
InChIInChI=1S/C12H19AsN2O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3
InChIKeyVDQAHQODSQLHRJ-UHFFFAOYSA-N
XLogP0.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate (CID 173179527) is ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCCCC2)c1[AsH2].
What is the InChIKey of ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate?
The InChIKey is VDQAHQODSQLHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19AsN2O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h8-9H,2-7,13H2,1H3.
What are the key properties of ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate?
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate has a molecular weight of 298.22 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate is sourced from PubChem (CID 173179527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).