4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole

C12H17Br3N4 — CID 159048290

IUPAC4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole
SMILESCCCc1nn(C)cc1Br.Cn1cc(Br)c(CBr)n1
InChIInChI=1S/C7H11BrN2.C5H6Br2N2/c1-3-4-7-6(8)5-10(2)9-7;1-9-3-4(7)5(2-6)8-9/h5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyJWXWNVXULXMIRI-UHFFFAOYSA-N
MW457.01 g/mol
LogP4.21
Rot. Bonds3

About 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole

4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole (PubChem CID 159048290) has the molecular formula C12H17Br3N4 and a molecular weight of 457.01 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole
PubChem CID159048290
Molecular FormulaC12H17Br3N4
Molecular Weight457.01 g/mol
Exact Mass453.90
IUPAC Name4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole
SMILESCCCc1nn(C)cc1Br.Cn1cc(Br)c(CBr)n1
InChIInChI=1S/C7H11BrN2.C5H6Br2N2/c1-3-4-7-6(8)5-10(2)9-7;1-9-3-4(7)5(2-6)8-9/h5H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyJWXWNVXULXMIRI-UHFFFAOYSA-N
XLogP4.21
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(bromomethyl)-1-methylpyrazole
CID 67979675
2-(4-bromo-1-methylpyrazol-3-yl)ethanol
CID 84672844
(4-bromo-1-methylpyrazol-3-yl)methanamine;hydrochloride
CID 91758961
trimethyl-(1-methyl-3-propylpyrazol-4-yl)silane
CID 130535860
1-[(4-bromo-1-methylpyrazol-3-yl)methyl]piperidine
CID 131212413
1-(4-bromo-1-methylpyrazol-3-yl)propan-2-amine
CID 83887921
1-[(4-bromo-1-methylpyrazol-3-yl)methyl]piperazine
CID 83901819
1-[(4-bromo-1-methylpyrazol-3-yl)methyl]-4-propan-2-ylpiperazine
CID 166449739
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]cyclohexanamine;hydrochloride
CID 166449724
4-bromo-1,3-dimethylpyrazole
CID 12615416
3-amino-1-[(4-bromo-1-methylpyrazol-3-yl)methyl]azetidin-2-one
CID 131007203
3,4-dibutyl-1-methylpyrazole
CID 57481981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole?
The IUPAC name of 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole (CID 159048290) is 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole?
The canonical SMILES for 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole is CCCc1nn(C)cc1Br.Cn1cc(Br)c(CBr)n1.
What is the InChIKey of 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole?
The InChIKey is JWXWNVXULXMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2.C5H6Br2N2/c1-3-4-7-6(8)5-10(2)9-7;1-9-3-4(7)5(2-6)8-9/h5H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole?
4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole has a molecular weight of 457.01 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-1-methylpyrazole;4-bromo-1-methyl-3-propylpyrazole is sourced from PubChem (CID 159048290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).