4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane

C18H35BrN2 — CID 142228574

IUPAC4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
SMILESCCC(C)CC[C@@H](C)CC.CCc1c(Br)c(C)nn1CC
InChIInChI=1S/C10H22.C8H13BrN2/c1-5-9(3)7-8-10(4)6-2;1-4-7-8(9)6(3)10-11(7)5-2/h9-10H,5-8H2,1-4H3;4-5H2,1-3H3/t9-,10?;/m0./s1
InChIKeyFPBZQTMIURMFGD-KKFCBZOWSA-N
MW359.40 g/mol
LogP6.40
Rot. Bonds7

About 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane

4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane (PubChem CID 142228574) has the molecular formula C18H35BrN2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane.

Molecular Properties

Compound Name4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
PubChem CID142228574
Molecular FormulaC18H35BrN2
Molecular Weight359.40 g/mol
Exact Mass358.20
IUPAC Name4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
SMILESCCC(C)CC[C@@H](C)CC.CCc1c(Br)c(C)nn1CC
InChIInChI=1S/C10H22.C8H13BrN2/c1-5-9(3)7-8-10(4)6-2;1-4-7-8(9)6(3)10-11(7)5-2/h9-10H,5-8H2,1-4H3;4-5H2,1-3H3/t9-,10?;/m0./s1
InChIKeyFPBZQTMIURMFGD-KKFCBZOWSA-N
XLogP6.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-ethyl-3-methyl-5-(2-methylbutylsulfanylmethyl)pyrazole
CID 107754288
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-tert-butyl-3-methylbutan-1-amine
CID 81018972
2-(4-bromo-5-ethyl-3-methylpyrazol-1-yl)ethanamine
CID 83645056
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
1-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555001
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
CID 66058089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane?
The IUPAC name of 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane (CID 142228574) is 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane.
What is the SMILES notation for 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane?
The canonical SMILES for 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane is CCC(C)CC[C@@H](C)CC.CCc1c(Br)c(C)nn1CC.
What is the InChIKey of 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane?
The InChIKey is FPBZQTMIURMFGD-KKFCBZOWSA-N. The full InChI is InChI=1S/C10H22.C8H13BrN2/c1-5-9(3)7-8-10(4)6-2;1-4-7-8(9)6(3)10-11(7)5-2/h9-10H,5-8H2,1-4H3;4-5H2,1-3H3/t9-,10?;/m0./s1.
What are the key properties of 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane?
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane has a molecular weight of 359.40 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane is sourced from PubChem (CID 142228574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).