4-iodo-1-(3-methylpentan-2-yl)pyrazole

C9H15IN2 — CID 130748253

IUPAC4-iodo-1-(3-methylpentan-2-yl)pyrazole
SMILESCCC(C)C(C)n1cc(I)cn1
InChIInChI=1S/C9H15IN2/c1-4-7(2)8(3)12-6-9(10)5-11-12/h5-8H,4H2,1-3H3
InChIKeyNDQIPACXHRSLJE-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.09
Rot. Bonds3

About 4-iodo-1-(3-methylpentan-2-yl)pyrazole

4-iodo-1-(3-methylpentan-2-yl)pyrazole (PubChem CID 130748253) has the molecular formula C9H15IN2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 4-iodo-1-(3-methylpentan-2-yl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(3-methylpentan-2-yl)pyrazole
PubChem CID130748253
Molecular FormulaC9H15IN2
Molecular Weight278.14 g/mol
Exact Mass278.03
IUPAC Name4-iodo-1-(3-methylpentan-2-yl)pyrazole
SMILESCCC(C)C(C)n1cc(I)cn1
InChIInChI=1S/C9H15IN2/c1-4-7(2)8(3)12-6-9(10)5-11-12/h5-8H,4H2,1-3H3
InChIKeyNDQIPACXHRSLJE-UHFFFAOYSA-N
XLogP3.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 4-iodo-1-(3-methylpentan-2-yl)pyrazole?
The IUPAC name of 4-iodo-1-(3-methylpentan-2-yl)pyrazole (CID 130748253) is 4-iodo-1-(3-methylpentan-2-yl)pyrazole.
What is the SMILES notation for 4-iodo-1-(3-methylpentan-2-yl)pyrazole?
The canonical SMILES for 4-iodo-1-(3-methylpentan-2-yl)pyrazole is CCC(C)C(C)n1cc(I)cn1.
What is the InChIKey of 4-iodo-1-(3-methylpentan-2-yl)pyrazole?
The InChIKey is NDQIPACXHRSLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2/c1-4-7(2)8(3)12-6-9(10)5-11-12/h5-8H,4H2,1-3H3.
What are the key properties of 4-iodo-1-(3-methylpentan-2-yl)pyrazole?
4-iodo-1-(3-methylpentan-2-yl)pyrazole has a molecular weight of 278.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(3-methylpentan-2-yl)pyrazole is sourced from PubChem (CID 130748253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).