(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine

C29H32AsFN4O5 — CID 174442095

IUPAC(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
SMILESCC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O.Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3.C14H20AsNO5/c1-19-10-14(11-6-8-17-9-7-11)15(18-19)12-2-4-13(16)5-3-12;1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h2-10H,1H3;7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21)
InChIKeyJHZVHBLLNNTQDK-UHFFFAOYSA-N
MW610.52 g/mol
LogP4.25
Rot. Bonds5

About (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine

(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine (PubChem CID 174442095) has the molecular formula C29H32AsFN4O5 and a molecular weight of 610.52 g/mol. Its IUPAC name is (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine.

Molecular Properties

Compound Name(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
PubChem CID174442095
Molecular FormulaC29H32AsFN4O5
Molecular Weight610.52 g/mol
Exact Mass610.16
IUPAC Name(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine
SMILESCC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O.Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3.C14H20AsNO5/c1-19-10-14(11-6-8-17-9-7-11)15(18-19)12-2-4-13(16)5-3-12;1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h2-10H,1H3;7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21)
InChIKeyJHZVHBLLNNTQDK-UHFFFAOYSA-N
XLogP4.25
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.52
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The IUPAC name of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine (CID 174442095) is (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine.
What is the SMILES notation for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The canonical SMILES for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine is CC(=O)Nc1cc(C2CCCCC2)cc([As](=O)(O)O)c1O.Cn1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
The InChIKey is JHZVHBLLNNTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3.C14H20AsNO5/c1-19-10-14(11-6-8-17-9-7-11)15(18-19)12-2-4-13(16)5-3-12;1-9(17)16-13-8-11(10-5-3-2-4-6-10)7-12(14(13)18)15(19,20)21/h2-10H,1H3;7-8,10,18H,2-6H2,1H3,(H,16,17)(H2,19,20,21).
What are the key properties of (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine?
(3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine has a molecular weight of 610.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-5-cyclohexyl-2-hydroxyphenyl)arsonic acid;4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]pyridine is sourced from PubChem (CID 174442095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).