1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol

C14H25BrN2O2 — CID 116713022

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)C(OC)C(C)(C)C
InChIInChI=1S/C14H25BrN2O2/c1-7-17-10(12(15)9(2)16-17)8-11(18)13(19-6)14(3,4)5/h11,13,18H,7-8H2,1-6H3
InChIKeyJAFIXTVQDFPLBB-UHFFFAOYSA-N
MW333.27 g/mol
LogP2.94
Rot. Bonds5

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol (PubChem CID 116713022) has the molecular formula C14H25BrN2O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
PubChem CID116713022
Molecular FormulaC14H25BrN2O2
Molecular Weight333.27 g/mol
Exact Mass332.11
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
SMILESCCn1nc(C)c(Br)c1CC(O)C(OC)C(C)(C)C
InChIInChI=1S/C14H25BrN2O2/c1-7-17-10(12(15)9(2)16-17)8-11(18)13(19-6)14(3,4)5/h11,13,18H,7-8H2,1-6H3
InChIKeyJAFIXTVQDFPLBB-UHFFFAOYSA-N
XLogP2.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724766
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66040031
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]propane-1,3-diol
CID 79450163
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
CID 79616805
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139794
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 105107249
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol (CID 116713022) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol is CCn1nc(C)c(Br)c1CC(O)C(OC)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol?
The InChIKey is JAFIXTVQDFPLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O2/c1-7-17-10(12(15)9(2)16-17)8-11(18)13(19-6)14(3,4)5/h11,13,18H,7-8H2,1-6H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol has a molecular weight of 333.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116713022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).