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

C13H22BrClN2 — CID 66033406

IUPAC4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CCl)CC(C)C
InChIInChI=1S/C13H22BrClN2/c1-5-17-12(13(14)10(4)16-17)7-11(8-15)6-9(2)3/h9,11H,5-8H2,1-4H3
InChIKeyNNUXCYNPVHJKHK-UHFFFAOYSA-N
MW321.69 g/mol
LogP4.42
Rot. Bonds6

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

4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole (PubChem CID 66033406) has the molecular formula C13H22BrClN2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
PubChem CID66033406
Molecular FormulaC13H22BrClN2
Molecular Weight321.69 g/mol
Exact Mass320.07
IUPAC Name4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CCl)CC(C)C
InChIInChI=1S/C13H22BrClN2/c1-5-17-12(13(14)10(4)16-17)7-11(8-15)6-9(2)3/h9,11H,5-8H2,1-4H3
InChIKeyNNUXCYNPVHJKHK-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 54.42
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-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
4-bromo-5-[2-(4-bromophenyl)-3-chloropropyl]-1-ethyl-3-methylpyrazole
CID 79435088
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
CID 79616805
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037857
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole (CID 66033406) is 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1CC(CCl)CC(C)C.
What is the InChIKey of 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The InChIKey is NNUXCYNPVHJKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrClN2/c1-5-17-12(13(14)10(4)16-17)7-11(8-15)6-9(2)3/h9,11H,5-8H2,1-4H3.
What are the key properties of 4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole has a molecular weight of 321.69 g/mol, XLogP of 4.42, 6 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)-4-methylpentyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66033406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).