5-iodo-4-propan-2-yloxy-1H-pyrazole

C6H9IN2O — CID 139600436

IUPAC5-iodo-4-propan-2-yloxy-1H-pyrazole
SMILESCC(C)Oc1cn[nH]c1I
InChIInChI=1S/C6H9IN2O/c1-4(2)10-5-3-8-9-6(5)7/h3-4H,1-2H3,(H,8,9)
InChIKeyGACIUXYIPKKNGC-UHFFFAOYSA-N
MW252.06 g/mol
LogP1.80
Rot. Bonds2

About 5-iodo-4-propan-2-yloxy-1H-pyrazole

5-iodo-4-propan-2-yloxy-1H-pyrazole (PubChem CID 139600436) has the molecular formula C6H9IN2O and a molecular weight of 252.06 g/mol. Its IUPAC name is 5-iodo-4-propan-2-yloxy-1H-pyrazole.

Molecular Properties

Compound Name5-iodo-4-propan-2-yloxy-1H-pyrazole
PubChem CID139600436
Molecular FormulaC6H9IN2O
Molecular Weight252.06 g/mol
Exact Mass251.98
IUPAC Name5-iodo-4-propan-2-yloxy-1H-pyrazole
SMILESCC(C)Oc1cn[nH]c1I
InChIInChI=1S/C6H9IN2O/c1-4(2)10-5-3-8-9-6(5)7/h3-4H,1-2H3,(H,8,9)
InChIKeyGACIUXYIPKKNGC-UHFFFAOYSA-N
XLogP1.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-propan-2-yloxy-1H-pyrazole?
The IUPAC name of 5-iodo-4-propan-2-yloxy-1H-pyrazole (CID 139600436) is 5-iodo-4-propan-2-yloxy-1H-pyrazole.
What is the SMILES notation for 5-iodo-4-propan-2-yloxy-1H-pyrazole?
The canonical SMILES for 5-iodo-4-propan-2-yloxy-1H-pyrazole is CC(C)Oc1cn[nH]c1I.
What is the InChIKey of 5-iodo-4-propan-2-yloxy-1H-pyrazole?
The InChIKey is GACIUXYIPKKNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2O/c1-4(2)10-5-3-8-9-6(5)7/h3-4H,1-2H3,(H,8,9).
What are the key properties of 5-iodo-4-propan-2-yloxy-1H-pyrazole?
5-iodo-4-propan-2-yloxy-1H-pyrazole has a molecular weight of 252.06 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-propan-2-yloxy-1H-pyrazole is sourced from PubChem (CID 139600436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).