3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol

C14H25BrN2O — CID 112743442

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
SMILESCCn1nc(C)c(Br)c1CC(O)(C(C)C)C(C)C
InChIInChI=1S/C14H25BrN2O/c1-7-17-12(13(15)11(6)16-17)8-14(18,9(2)3)10(4)5/h9-10,18H,7-8H2,1-6H3
InChIKeyOVVMPFKBOXOEGW-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.56
Rot. Bonds5

About 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol (PubChem CID 112743442) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
PubChem CID112743442
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
SMILESCCn1nc(C)c(Br)c1CC(O)(C(C)C)C(C)C
InChIInChI=1S/C14H25BrN2O/c1-7-17-12(13(15)11(6)16-17)8-14(18,9(2)3)10(4)5/h9-10,18H,7-8H2,1-6H3
InChIKeyOVVMPFKBOXOEGW-UHFFFAOYSA-N
XLogP3.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66040031
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
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4-[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-hydroxypropan-2-yl]phenol
CID 83075949
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-methylhex-5-en-2-ol
CID 113437939
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713022
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
CID 102642271
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-2-phenylpropan-2-ol
CID 103465308
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol (CID 112743442) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol is CCn1nc(C)c(Br)c1CC(O)(C(C)C)C(C)C.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol?
The InChIKey is OVVMPFKBOXOEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-7-17-12(13(15)11(6)16-17)8-14(18,9(2)3)10(4)5/h9-10,18H,7-8H2,1-6H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol has a molecular weight of 317.27 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol is sourced from PubChem (CID 112743442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).