5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole

C8H12ClIN2 — CID 154881842

IUPAC5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole
SMILESCC(C)Cn1nc(I)cc1CCl
InChIInChI=1S/C8H12ClIN2/c1-6(2)5-12-7(4-9)3-8(10)11-12/h3,6H,4-5H2,1-2H3
InChIKeyKVYDMTNYSXNISE-UHFFFAOYSA-N
MW298.56 g/mol
LogP2.88
Rot. Bonds3

About 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole

5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole (PubChem CID 154881842) has the molecular formula C8H12ClIN2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole
PubChem CID154881842
Molecular FormulaC8H12ClIN2
Molecular Weight298.56 g/mol
Exact Mass297.97
IUPAC Name5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole
SMILESCC(C)Cn1nc(I)cc1CCl
InChIInChI=1S/C8H12ClIN2/c1-6(2)5-12-7(4-9)3-8(10)11-12/h3,6H,4-5H2,1-2H3
InChIKeyKVYDMTNYSXNISE-UHFFFAOYSA-N
XLogP2.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole?
The IUPAC name of 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole (CID 154881842) is 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole is CC(C)Cn1nc(I)cc1CCl.
What is the InChIKey of 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole?
The InChIKey is KVYDMTNYSXNISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClIN2/c1-6(2)5-12-7(4-9)3-8(10)11-12/h3,6H,4-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole?
5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole has a molecular weight of 298.56 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-iodo-1-(2-methylpropyl)pyrazole is sourced from PubChem (CID 154881842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).