3-(3-bromocyclopentyl)-1-methylpyrazole

C9H13BrN2 — CID 103131970

IUPAC3-(3-bromocyclopentyl)-1-methylpyrazole
SMILESCn1ccc(C2CCC(Br)C2)n1
InChIInChI=1S/C9H13BrN2/c1-12-5-4-9(11-12)7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKXNHVBXPELSMJU-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.45
Rot. Bonds1

About 3-(3-bromocyclopentyl)-1-methylpyrazole

3-(3-bromocyclopentyl)-1-methylpyrazole (PubChem CID 103131970) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-(3-bromocyclopentyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(3-bromocyclopentyl)-1-methylpyrazole
PubChem CID103131970
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-(3-bromocyclopentyl)-1-methylpyrazole
SMILESCn1ccc(C2CCC(Br)C2)n1
InChIInChI=1S/C9H13BrN2/c1-12-5-4-9(11-12)7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKXNHVBXPELSMJU-UHFFFAOYSA-N
XLogP2.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.45
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-(3-bromocyclopentyl)-1-methylpyrazole?
The IUPAC name of 3-(3-bromocyclopentyl)-1-methylpyrazole (CID 103131970) is 3-(3-bromocyclopentyl)-1-methylpyrazole.
What is the SMILES notation for 3-(3-bromocyclopentyl)-1-methylpyrazole?
The canonical SMILES for 3-(3-bromocyclopentyl)-1-methylpyrazole is Cn1ccc(C2CCC(Br)C2)n1.
What is the InChIKey of 3-(3-bromocyclopentyl)-1-methylpyrazole?
The InChIKey is KXNHVBXPELSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-12-5-4-9(11-12)7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-(3-bromocyclopentyl)-1-methylpyrazole?
3-(3-bromocyclopentyl)-1-methylpyrazole has a molecular weight of 229.12 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromocyclopentyl)-1-methylpyrazole is sourced from PubChem (CID 103131970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).