3-(bromomethyl)-1-propylpyrazole;hydrobromide

C7H12Br2N2 — CID 126965597

IUPAC3-(bromomethyl)-1-propylpyrazole;hydrobromide
SMILESBr.CCCn1ccc(CBr)n1
InChIInChI=1S/C7H11BrN2.BrH/c1-2-4-10-5-3-7(6-8)9-10;/h3,5H,2,4,6H2,1H3;1H
InChIKeyNLAOUPKQDCLNRB-UHFFFAOYSA-N
MW284.00 g/mol
LogP2.77
Rot. Bonds3

About 3-(bromomethyl)-1-propylpyrazole;hydrobromide

3-(bromomethyl)-1-propylpyrazole;hydrobromide (PubChem CID 126965597) has the molecular formula C7H12Br2N2 and a molecular weight of 284.00 g/mol. Its IUPAC name is 3-(bromomethyl)-1-propylpyrazole;hydrobromide.

Molecular Properties

Compound Name3-(bromomethyl)-1-propylpyrazole;hydrobromide
PubChem CID126965597
Molecular FormulaC7H12Br2N2
Molecular Weight284.00 g/mol
Exact Mass281.94
IUPAC Name3-(bromomethyl)-1-propylpyrazole;hydrobromide
SMILESBr.CCCn1ccc(CBr)n1
InChIInChI=1S/C7H11BrN2.BrH/c1-2-4-10-5-3-7(6-8)9-10;/h3,5H,2,4,6H2,1H3;1H
InChIKeyNLAOUPKQDCLNRB-UHFFFAOYSA-N
XLogP2.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.00
LogP ≤ 52.77
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-(bromomethyl)-1-propylpyrazole;hydrobromide?
The IUPAC name of 3-(bromomethyl)-1-propylpyrazole;hydrobromide (CID 126965597) is 3-(bromomethyl)-1-propylpyrazole;hydrobromide.
What is the SMILES notation for 3-(bromomethyl)-1-propylpyrazole;hydrobromide?
The canonical SMILES for 3-(bromomethyl)-1-propylpyrazole;hydrobromide is Br.CCCn1ccc(CBr)n1.
What is the InChIKey of 3-(bromomethyl)-1-propylpyrazole;hydrobromide?
The InChIKey is NLAOUPKQDCLNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2.BrH/c1-2-4-10-5-3-7(6-8)9-10;/h3,5H,2,4,6H2,1H3;1H.
What are the key properties of 3-(bromomethyl)-1-propylpyrazole;hydrobromide?
3-(bromomethyl)-1-propylpyrazole;hydrobromide has a molecular weight of 284.00 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-propylpyrazole;hydrobromide is sourced from PubChem (CID 126965597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).