5-bromo-4-(chloromethyl)-1-methylpyrazole

C5H6BrClN2 — CID 130718364

IUPAC5-bromo-4-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(CCl)c1Br
InChIInChI=1S/C5H6BrClN2/c1-9-5(6)4(2-7)3-8-9/h3H,2H2,1H3
InChIKeyPDUKBDDEVFXGSQ-UHFFFAOYSA-N
MW209.47 g/mol
LogP1.92
Rot. Bonds1

About 5-bromo-4-(chloromethyl)-1-methylpyrazole

5-bromo-4-(chloromethyl)-1-methylpyrazole (PubChem CID 130718364) has the molecular formula C5H6BrClN2 and a molecular weight of 209.47 g/mol. Its IUPAC name is 5-bromo-4-(chloromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-bromo-4-(chloromethyl)-1-methylpyrazole
PubChem CID130718364
Molecular FormulaC5H6BrClN2
Molecular Weight209.47 g/mol
Exact Mass207.94
IUPAC Name5-bromo-4-(chloromethyl)-1-methylpyrazole
SMILESCn1ncc(CCl)c1Br
InChIInChI=1S/C5H6BrClN2/c1-9-5(6)4(2-7)3-8-9/h3H,2H2,1H3
InChIKeyPDUKBDDEVFXGSQ-UHFFFAOYSA-N
XLogP1.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-methylpyrazol-4-yl)ethanol
CID 84672842
1-(5-bromo-1-methylpyrazol-4-yl)-2-methylpropan-2-amine
CID 84795219
5-bromo-1-methyl-4-propan-2-ylpyrazole
CID 84671203
5-bromo-N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 131020849
[4-(bromomethyl)-1-methylpyrazol-5-yl]methanol
CID 123958494
7-(chloromethyl)-1-methylimidazo[2,1-e]pyrazole
CID 121215112
(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 17024779
(5-chloro-1-methylpyrazol-4-yl)methanol
CID 69376960
2-(5-bromo-1-methylpyrazol-4-yl)propan-1-amine
CID 84785906
2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 130743853
4-(chloromethyl)-5-propan-2-yl-1-propylpyrazole
CID 66437944
5-bromo-4-chloro-1-propylpyrazole
CID 164664603

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(chloromethyl)-1-methylpyrazole?
The IUPAC name of 5-bromo-4-(chloromethyl)-1-methylpyrazole (CID 130718364) is 5-bromo-4-(chloromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-bromo-4-(chloromethyl)-1-methylpyrazole?
The canonical SMILES for 5-bromo-4-(chloromethyl)-1-methylpyrazole is Cn1ncc(CCl)c1Br.
What is the InChIKey of 5-bromo-4-(chloromethyl)-1-methylpyrazole?
The InChIKey is PDUKBDDEVFXGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrClN2/c1-9-5(6)4(2-7)3-8-9/h3H,2H2,1H3.
What are the key properties of 5-bromo-4-(chloromethyl)-1-methylpyrazole?
5-bromo-4-(chloromethyl)-1-methylpyrazole has a molecular weight of 209.47 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(chloromethyl)-1-methylpyrazole is sourced from PubChem (CID 130718364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).