4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole

C12H11BrCl2N2 — CID 114846880

IUPAC4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2cc(Cl)ccc2CCl)c(C)c1Br
InChIInChI=1S/C12H11BrCl2N2/c1-7-12(13)8(2)17(16-7)11-5-10(15)4-3-9(11)6-14/h3-5H,6H2,1-2H3
InChIKeyFWZHHXHAIKQEBR-UHFFFAOYSA-N
MW334.04 g/mol
LogP4.64
Rot. Bonds2

About 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole

4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 114846880) has the molecular formula C12H11BrCl2N2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID114846880
Molecular FormulaC12H11BrCl2N2
Molecular Weight334.04 g/mol
Exact Mass331.95
IUPAC Name4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1nn(-c2cc(Cl)ccc2CCl)c(C)c1Br
InChIInChI=1S/C12H11BrCl2N2/c1-7-12(13)8(2)17(16-7)11-5-10(15)4-3-9(11)6-14/h3-5H,6H2,1-2H3
InChIKeyFWZHHXHAIKQEBR-UHFFFAOYSA-N
XLogP4.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 54.64
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

4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846877
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944784
[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanol
CID 62128391
4-chloro-1-(5-chloro-2-methylphenyl)-3,5-dimethylpyrazole
CID 82088582
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-chlorophenyl]-N-methylmethanamine
CID 114064766
[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 62129889
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-chloro-5-methylpyridine
CID 83267145
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine
CID 55133450
1-[2-(bromomethyl)-5-chlorophenyl]-4,5-dimethylimidazole
CID 107086042
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
CID 81165729
1-[2-(bromomethyl)-5-chlorophenyl]-3,5-dimethyl-1,2,4-triazole
CID 107085916
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-chloro-2-propylpyrimidine
CID 80945243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole (CID 114846880) is 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole is Cc1nn(-c2cc(Cl)ccc2CCl)c(C)c1Br.
What is the InChIKey of 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is FWZHHXHAIKQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N2/c1-7-12(13)8(2)17(16-7)11-5-10(15)4-3-9(11)6-14/h3-5H,6H2,1-2H3.
What are the key properties of 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole?
4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 334.04 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[5-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 114846880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).