4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole

C10H17BrN2 — CID 121211454

IUPAC4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
SMILESCCc1n[nH]c(CC(C)C)c1CBr
InChIInChI=1S/C10H17BrN2/c1-4-9-8(6-11)10(13-12-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyAHVJCLDEMCVWMG-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.07
Rot. Bonds4

About 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole

4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole (PubChem CID 121211454) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
PubChem CID121211454
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
SMILESCCc1n[nH]c(CC(C)C)c1CBr
InChIInChI=1S/C10H17BrN2/c1-4-9-8(6-11)10(13-12-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyAHVJCLDEMCVWMG-UHFFFAOYSA-N
XLogP3.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.07
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-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole (CID 121211454) is 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole is CCc1n[nH]c(CC(C)C)c1CBr.
What is the InChIKey of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?
The InChIKey is AHVJCLDEMCVWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-4-9-8(6-11)10(13-12-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?
4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole has a molecular weight of 245.16 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole is sourced from PubChem (CID 121211454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).