4-(3-bromopropyl)-1H-pyrazole

C6H9BrN2 — CID 62719279

IUPAC4-(3-bromopropyl)-1H-pyrazole
SMILESBrCCCc1cn[nH]c1
InChIInChI=1S/C6H9BrN2/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3H2,(H,8,9)
InChIKeyRHXMDWPVXJQNIU-UHFFFAOYSA-N
MW189.06 g/mol
LogP1.74
Rot. Bonds3

About 4-(3-bromopropyl)-1H-pyrazole

4-(3-bromopropyl)-1H-pyrazole (PubChem CID 62719279) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-bromopropyl)-1H-pyrazole
PubChem CID62719279
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name4-(3-bromopropyl)-1H-pyrazole
SMILESBrCCCc1cn[nH]c1
InChIInChI=1S/C6H9BrN2/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3H2,(H,8,9)
InChIKeyRHXMDWPVXJQNIU-UHFFFAOYSA-N
XLogP1.74
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(3-bromopropyl)-1H-pyrazole?
The IUPAC name of 4-(3-bromopropyl)-1H-pyrazole (CID 62719279) is 4-(3-bromopropyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-bromopropyl)-1H-pyrazole?
The canonical SMILES for 4-(3-bromopropyl)-1H-pyrazole is BrCCCc1cn[nH]c1.
What is the InChIKey of 4-(3-bromopropyl)-1H-pyrazole?
The InChIKey is RHXMDWPVXJQNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-3H2,(H,8,9).
What are the key properties of 4-(3-bromopropyl)-1H-pyrazole?
4-(3-bromopropyl)-1H-pyrazole has a molecular weight of 189.06 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1H-pyrazole is sourced from PubChem (CID 62719279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).