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

C8H13ClN2 — CID 119030834

IUPAC3-(chloromethyl)-1-(2-methylpropyl)pyrazole
SMILESCC(C)Cn1ccc(CCl)n1
InChIInChI=1S/C8H13ClN2/c1-7(2)6-11-4-3-8(5-9)10-11/h3-4,7H,5-6H2,1-2H3
InChIKeyODFUVTRZDCHXCM-UHFFFAOYSA-N
MW172.66 g/mol
LogP2.28
Rot. Bonds3

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

3-(chloromethyl)-1-(2-methylpropyl)pyrazole (PubChem CID 119030834) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-methylpropyl)pyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-methylpropyl)pyrazole
PubChem CID119030834
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name3-(chloromethyl)-1-(2-methylpropyl)pyrazole
SMILESCC(C)Cn1ccc(CCl)n1
InChIInChI=1S/C8H13ClN2/c1-7(2)6-11-4-3-8(5-9)10-11/h3-4,7H,5-6H2,1-2H3
InChIKeyODFUVTRZDCHXCM-UHFFFAOYSA-N
XLogP2.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2-methylpropyl)pyrazole?
The IUPAC name of 3-(chloromethyl)-1-(2-methylpropyl)pyrazole (CID 119030834) is 3-(chloromethyl)-1-(2-methylpropyl)pyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-(2-methylpropyl)pyrazole?
The canonical SMILES for 3-(chloromethyl)-1-(2-methylpropyl)pyrazole is CC(C)Cn1ccc(CCl)n1.
What is the InChIKey of 3-(chloromethyl)-1-(2-methylpropyl)pyrazole?
The InChIKey is ODFUVTRZDCHXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-7(2)6-11-4-3-8(5-9)10-11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-(2-methylpropyl)pyrazole?
3-(chloromethyl)-1-(2-methylpropyl)pyrazole has a molecular weight of 172.66 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-methylpropyl)pyrazole is sourced from PubChem (CID 119030834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).