(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone

C9H11I2N3O2 — CID 30225058

IUPAC(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone
SMILESCn1nc(I)c(I)c1C(=O)N1CCOCC1
InChIInChI=1S/C9H11I2N3O2/c1-13-7(6(10)8(11)12-13)9(15)14-2-4-16-5-3-14/h2-5H2,1H3
InChIKeyYMAFGLKMNIDKQI-UHFFFAOYSA-N
MW447.01 g/mol
LogP1.10
Rot. Bonds1

About (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone

(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone (PubChem CID 30225058) has the molecular formula C9H11I2N3O2 and a molecular weight of 447.01 g/mol. Its IUPAC name is (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone
PubChem CID30225058
Molecular FormulaC9H11I2N3O2
Molecular Weight447.01 g/mol
Exact Mass446.89
IUPAC Name(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone
SMILESCn1nc(I)c(I)c1C(=O)N1CCOCC1
InChIInChI=1S/C9H11I2N3O2/c1-13-7(6(10)8(11)12-13)9(15)14-2-4-16-5-3-14/h2-5H2,1H3
InChIKeyYMAFGLKMNIDKQI-UHFFFAOYSA-N
XLogP1.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.01
LogP ≤ 51.10
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 (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone?
The IUPAC name of (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone (CID 30225058) is (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone is Cn1nc(I)c(I)c1C(=O)N1CCOCC1.
What is the InChIKey of (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone?
The InChIKey is YMAFGLKMNIDKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11I2N3O2/c1-13-7(6(10)8(11)12-13)9(15)14-2-4-16-5-3-14/h2-5H2,1H3.
What are the key properties of (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone?
(3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone has a molecular weight of 447.01 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diiodo-1-methylpyrazol-5-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 30225058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).