4-iodo-1-(1-methoxybutan-2-yl)pyrazole

C8H13IN2O — CID 130312079

IUPAC4-iodo-1-(1-methoxybutan-2-yl)pyrazole
SMILESCCC(COC)n1cc(I)cn1
InChIInChI=1S/C8H13IN2O/c1-3-8(6-12-2)11-5-7(9)4-10-11/h4-5,8H,3,6H2,1-2H3
InChIKeyZYCNOKXDOQKLHM-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.09
Rot. Bonds4

About 4-iodo-1-(1-methoxybutan-2-yl)pyrazole

4-iodo-1-(1-methoxybutan-2-yl)pyrazole (PubChem CID 130312079) has the molecular formula C8H13IN2O and a molecular weight of 280.11 g/mol. Its IUPAC name is 4-iodo-1-(1-methoxybutan-2-yl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(1-methoxybutan-2-yl)pyrazole
PubChem CID130312079
Molecular FormulaC8H13IN2O
Molecular Weight280.11 g/mol
Exact Mass280.01
IUPAC Name4-iodo-1-(1-methoxybutan-2-yl)pyrazole
SMILESCCC(COC)n1cc(I)cn1
InChIInChI=1S/C8H13IN2O/c1-3-8(6-12-2)11-5-7(9)4-10-11/h4-5,8H,3,6H2,1-2H3
InChIKeyZYCNOKXDOQKLHM-UHFFFAOYSA-N
XLogP2.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-methoxybutan-2-yl)pyrazole?
The IUPAC name of 4-iodo-1-(1-methoxybutan-2-yl)pyrazole (CID 130312079) is 4-iodo-1-(1-methoxybutan-2-yl)pyrazole.
What is the SMILES notation for 4-iodo-1-(1-methoxybutan-2-yl)pyrazole?
The canonical SMILES for 4-iodo-1-(1-methoxybutan-2-yl)pyrazole is CCC(COC)n1cc(I)cn1.
What is the InChIKey of 4-iodo-1-(1-methoxybutan-2-yl)pyrazole?
The InChIKey is ZYCNOKXDOQKLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2O/c1-3-8(6-12-2)11-5-7(9)4-10-11/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 4-iodo-1-(1-methoxybutan-2-yl)pyrazole?
4-iodo-1-(1-methoxybutan-2-yl)pyrazole has a molecular weight of 280.11 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(1-methoxybutan-2-yl)pyrazole is sourced from PubChem (CID 130312079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).