1-(1,4-dioxan-2-yl)-4-iodopyrazole

C7H9IN2O2 — CID 175372742

IUPAC1-(1,4-dioxan-2-yl)-4-iodopyrazole
SMILESIc1cnn(C2COCCO2)c1
InChIInChI=1S/C7H9IN2O2/c8-6-3-9-10(4-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2
InChIKeyJTHOECNXPTVSDM-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.03
Rot. Bonds1

About 1-(1,4-dioxan-2-yl)-4-iodopyrazole

1-(1,4-dioxan-2-yl)-4-iodopyrazole (PubChem CID 175372742) has the molecular formula C7H9IN2O2 and a molecular weight of 280.06 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-4-iodopyrazole
PubChem CID175372742
Molecular FormulaC7H9IN2O2
Molecular Weight280.06 g/mol
Exact Mass279.97
IUPAC Name1-(1,4-dioxan-2-yl)-4-iodopyrazole
SMILESIc1cnn(C2COCCO2)c1
InChIInChI=1S/C7H9IN2O2/c8-6-3-9-10(4-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2
InChIKeyJTHOECNXPTVSDM-UHFFFAOYSA-N
XLogP1.03
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.03
H-Bond Donors ≤ 50
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 1-(1,4-dioxan-2-yl)-4-iodopyrazole?
The IUPAC name of 1-(1,4-dioxan-2-yl)-4-iodopyrazole (CID 175372742) is 1-(1,4-dioxan-2-yl)-4-iodopyrazole.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-4-iodopyrazole?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-4-iodopyrazole is Ic1cnn(C2COCCO2)c1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-4-iodopyrazole?
The InChIKey is JTHOECNXPTVSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2/c8-6-3-9-10(4-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2.
What are the key properties of 1-(1,4-dioxan-2-yl)-4-iodopyrazole?
1-(1,4-dioxan-2-yl)-4-iodopyrazole has a molecular weight of 280.06 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-4-iodopyrazole is sourced from PubChem (CID 175372742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).