4-iodo-1-(3-methoxycyclobutyl)pyrazole

C8H11IN2O — CID 155368778

IUPAC4-iodo-1-(3-methoxycyclobutyl)pyrazole
SMILESCOC1CC(n2cc(I)cn2)C1
InChIInChI=1S/C8H11IN2O/c1-12-8-2-7(3-8)11-5-6(9)4-10-11/h4-5,7-8H,2-3H2,1H3
InChIKeyJVNRREJGTMLSBW-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.84
Rot. Bonds2

About 4-iodo-1-(3-methoxycyclobutyl)pyrazole

4-iodo-1-(3-methoxycyclobutyl)pyrazole (PubChem CID 155368778) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 4-iodo-1-(3-methoxycyclobutyl)pyrazole.

Molecular Properties

Compound Name4-iodo-1-(3-methoxycyclobutyl)pyrazole
PubChem CID155368778
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name4-iodo-1-(3-methoxycyclobutyl)pyrazole
SMILESCOC1CC(n2cc(I)cn2)C1
InChIInChI=1S/C8H11IN2O/c1-12-8-2-7(3-8)11-5-6(9)4-10-11/h4-5,7-8H,2-3H2,1H3
InChIKeyJVNRREJGTMLSBW-UHFFFAOYSA-N
XLogP1.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.84
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-(3-methoxycyclobutyl)pyrazole?
The IUPAC name of 4-iodo-1-(3-methoxycyclobutyl)pyrazole (CID 155368778) is 4-iodo-1-(3-methoxycyclobutyl)pyrazole.
What is the SMILES notation for 4-iodo-1-(3-methoxycyclobutyl)pyrazole?
The canonical SMILES for 4-iodo-1-(3-methoxycyclobutyl)pyrazole is COC1CC(n2cc(I)cn2)C1.
What is the InChIKey of 4-iodo-1-(3-methoxycyclobutyl)pyrazole?
The InChIKey is JVNRREJGTMLSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-12-8-2-7(3-8)11-5-6(9)4-10-11/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 4-iodo-1-(3-methoxycyclobutyl)pyrazole?
4-iodo-1-(3-methoxycyclobutyl)pyrazole has a molecular weight of 278.09 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(3-methoxycyclobutyl)pyrazole is sourced from PubChem (CID 155368778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).