4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole

C12H20BrClN2 — CID 66036122

IUPAC4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)C(C)C)c1Br
InChIInChI=1S/C12H20BrClN2/c1-5-10-12(13)11(16(4)15-10)6-9(7-14)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyPASYBFJJILTDHB-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.80
Rot. Bonds5

About 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole

4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole (PubChem CID 66036122) has the molecular formula C12H20BrClN2 and a molecular weight of 307.66 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
PubChem CID66036122
Molecular FormulaC12H20BrClN2
Molecular Weight307.66 g/mol
Exact Mass306.05
IUPAC Name4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CCl)C(C)C)c1Br
InChIInChI=1S/C12H20BrClN2/c1-5-10-12(13)11(16(4)15-10)6-9(7-14)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyPASYBFJJILTDHB-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.80
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-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-2-yl]hydrazine
CID 105199615
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017466
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-ethylpentan-2-yl]hydrazine
CID 105314862
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethylbutanoic acid
CID 81009375
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616432
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79198588
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
4-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66047702
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
CID 114221988

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole (CID 66036122) is 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(CCl)C(C)C)c1Br.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole?
The InChIKey is PASYBFJJILTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrClN2/c1-5-10-12(13)11(16(4)15-10)6-9(7-14)8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole has a molecular weight of 307.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66036122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).