1-butyl-4-iodopyrazole

C7H11IN2 — CID 53216864

IUPAC1-butyl-4-iodopyrazole
SMILESCCCCn1cc(I)cn1
InChIInChI=1S/C7H11IN2/c1-2-3-4-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyQPURVXUEGIIVDN-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.29
Rot. Bonds3

About 1-butyl-4-iodopyrazole

1-butyl-4-iodopyrazole (PubChem CID 53216864) has the molecular formula C7H11IN2 and a molecular weight of 250.08 g/mol. Its IUPAC name is 1-butyl-4-iodopyrazole.

Molecular Properties

Compound Name1-butyl-4-iodopyrazole
PubChem CID53216864
Molecular FormulaC7H11IN2
Molecular Weight250.08 g/mol
Exact Mass250.00
IUPAC Name1-butyl-4-iodopyrazole
SMILESCCCCn1cc(I)cn1
InChIInChI=1S/C7H11IN2/c1-2-3-4-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyQPURVXUEGIIVDN-UHFFFAOYSA-N
XLogP2.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.29
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 1-butyl-4-iodopyrazole?
The IUPAC name of 1-butyl-4-iodopyrazole (CID 53216864) is 1-butyl-4-iodopyrazole.
What is the SMILES notation for 1-butyl-4-iodopyrazole?
The canonical SMILES for 1-butyl-4-iodopyrazole is CCCCn1cc(I)cn1.
What is the InChIKey of 1-butyl-4-iodopyrazole?
The InChIKey is QPURVXUEGIIVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2/c1-2-3-4-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-4-iodopyrazole?
1-butyl-4-iodopyrazole has a molecular weight of 250.08 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-iodopyrazole is sourced from PubChem (CID 53216864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).