4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine

C18H16IN3O2 — CID 161028830

IUPAC4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine
SMILESIc1ccc(-c2[nH]nc(OC3CCOC3)c2-c2ccncc2)cc1
InChIInChI=1S/C18H16IN3O2/c19-14-3-1-13(2-4-14)17-16(12-5-8-20-9-6-12)18(22-21-17)24-15-7-10-23-11-15/h1-6,8-9,15H,7,10-11H2,(H,21,22)
InChIKeyTZIMBIXHDPIKDH-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.91
Rot. Bonds4

About 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine

4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine (PubChem CID 161028830) has the molecular formula C18H16IN3O2 and a molecular weight of 433.25 g/mol. Its IUPAC name is 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine
PubChem CID161028830
Molecular FormulaC18H16IN3O2
Molecular Weight433.25 g/mol
Exact Mass433.03
IUPAC Name4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine
SMILESIc1ccc(-c2[nH]nc(OC3CCOC3)c2-c2ccncc2)cc1
InChIInChI=1S/C18H16IN3O2/c19-14-3-1-13(2-4-14)17-16(12-5-8-20-9-6-12)18(22-21-17)24-15-7-10-23-11-15/h1-6,8-9,15H,7,10-11H2,(H,21,22)
InChIKeyTZIMBIXHDPIKDH-UHFFFAOYSA-N
XLogP3.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine?
The IUPAC name of 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine (CID 161028830) is 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine is Ic1ccc(-c2[nH]nc(OC3CCOC3)c2-c2ccncc2)cc1.
What is the InChIKey of 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine?
The InChIKey is TZIMBIXHDPIKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O2/c19-14-3-1-13(2-4-14)17-16(12-5-8-20-9-6-12)18(22-21-17)24-15-7-10-23-11-15/h1-6,8-9,15H,7,10-11H2,(H,21,22).
What are the key properties of 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine?
4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine has a molecular weight of 433.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-iodophenyl)-3-(oxolan-3-yloxy)-1H-pyrazol-4-yl]pyridine is sourced from PubChem (CID 161028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).