N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine

C16H17IN4O2 — CID 171836214

IUPACN-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine
SMILESCCOCCn1cc(Nc2ncc(-c3ccc(I)cc3)o2)cn1
InChIInChI=1S/C16H17IN4O2/c1-2-22-8-7-21-11-14(9-19-21)20-16-18-10-15(23-16)12-3-5-13(17)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,18,20)
InChIKeyXJTJQMIQQSLOPT-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.92
Rot. Bonds7

About N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine

N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine (PubChem CID 171836214) has the molecular formula C16H17IN4O2 and a molecular weight of 424.24 g/mol. Its IUPAC name is N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine
PubChem CID171836214
Molecular FormulaC16H17IN4O2
Molecular Weight424.24 g/mol
Exact Mass424.04
IUPAC NameN-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine
SMILESCCOCCn1cc(Nc2ncc(-c3ccc(I)cc3)o2)cn1
InChIInChI=1S/C16H17IN4O2/c1-2-22-8-7-21-11-14(9-19-21)20-16-18-10-15(23-16)12-3-5-13(17)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,18,20)
InChIKeyXJTJQMIQQSLOPT-UHFFFAOYSA-N
XLogP3.92
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine?
The IUPAC name of N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine (CID 171836214) is N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine.
What is the SMILES notation for N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine?
The canonical SMILES for N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine is CCOCCn1cc(Nc2ncc(-c3ccc(I)cc3)o2)cn1.
What is the InChIKey of N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine?
The InChIKey is XJTJQMIQQSLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O2/c1-2-22-8-7-21-11-14(9-19-21)20-16-18-10-15(23-16)12-3-5-13(17)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H,18,20).
What are the key properties of N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine?
N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine has a molecular weight of 424.24 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyethyl)pyrazol-4-yl]-5-(4-iodophenyl)-1,3-oxazol-2-amine is sourced from PubChem (CID 171836214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).