3-(chloromethyl)-1-propan-2-ylpyrazole

C7H11ClN2 — CID 50896695

IUPAC3-(chloromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CCl)n1
InChIInChI=1S/C7H11ClN2/c1-6(2)10-4-3-7(5-8)9-10/h3-4,6H,5H2,1-2H3
InChIKeyOOCAUYWXRMOUET-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.20
Rot. Bonds2

About 3-(chloromethyl)-1-propan-2-ylpyrazole

3-(chloromethyl)-1-propan-2-ylpyrazole (PubChem CID 50896695) has the molecular formula C7H11ClN2 and a molecular weight of 158.63 g/mol. Its IUPAC name is 3-(chloromethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-propan-2-ylpyrazole
PubChem CID50896695
Molecular FormulaC7H11ClN2
Molecular Weight158.63 g/mol
Exact Mass158.06
IUPAC Name3-(chloromethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CCl)n1
InChIInChI=1S/C7H11ClN2/c1-6(2)10-4-3-7(5-8)9-10/h3-4,6H,5H2,1-2H3
InChIKeyOOCAUYWXRMOUET-UHFFFAOYSA-N
XLogP2.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.20
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-propan-2-ylpyrazole?
The IUPAC name of 3-(chloromethyl)-1-propan-2-ylpyrazole (CID 50896695) is 3-(chloromethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(chloromethyl)-1-propan-2-ylpyrazole is CC(C)n1ccc(CCl)n1.
What is the InChIKey of 3-(chloromethyl)-1-propan-2-ylpyrazole?
The InChIKey is OOCAUYWXRMOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2/c1-6(2)10-4-3-7(5-8)9-10/h3-4,6H,5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-propan-2-ylpyrazole?
3-(chloromethyl)-1-propan-2-ylpyrazole has a molecular weight of 158.63 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 50896695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).