1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole

C9H13BrN2 — CID 65008515

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole
SMILESCc1cnn(CC2(CBr)CC2)c1
InChIInChI=1S/C9H13BrN2/c1-8-4-11-12(5-8)7-9(6-10)2-3-9/h4-5H,2-3,6-7H2,1H3
InChIKeyOXFQMLJIPPMVED-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.37
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole

1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole (PubChem CID 65008515) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole
PubChem CID65008515
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole
SMILESCc1cnn(CC2(CBr)CC2)c1
InChIInChI=1S/C9H13BrN2/c1-8-4-11-12(5-8)7-9(6-10)2-3-9/h4-5H,2-3,6-7H2,1H3
InChIKeyOXFQMLJIPPMVED-UHFFFAOYSA-N
XLogP2.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.37
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 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole (CID 65008515) is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole is Cc1cnn(CC2(CBr)CC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole?
The InChIKey is OXFQMLJIPPMVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-8-4-11-12(5-8)7-9(6-10)2-3-9/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole?
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole has a molecular weight of 229.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole is sourced from PubChem (CID 65008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).