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

C16H30BrN3O — CID 116724766

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
SMILESCCNC(Cc1c(Br)c(C)nn1CC)C(OC)C(C)(C)C
InChIInChI=1S/C16H30BrN3O/c1-8-18-12(15(21-7)16(4,5)6)10-13-14(17)11(3)19-20(13)9-2/h12,15,18H,8-10H2,1-7H3
InChIKeyYFESXSGNMPUADU-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.56
Rot. Bonds7

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine (PubChem CID 116724766) has the molecular formula C16H30BrN3O and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
PubChem CID116724766
Molecular FormulaC16H30BrN3O
Molecular Weight360.34 g/mol
Exact Mass359.16
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
SMILESCCNC(Cc1c(Br)c(C)nn1CC)C(OC)C(C)(C)C
InChIInChI=1S/C16H30BrN3O/c1-8-18-12(15(21-7)16(4,5)6)10-13-14(17)11(3)19-20(13)9-2/h12,15,18H,8-10H2,1-7H3
InChIKeyYFESXSGNMPUADU-UHFFFAOYSA-N
XLogP3.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-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
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1-dimethoxypropan-2-amine
CID 79492047
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
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)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105159659
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602
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)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine (CID 116724766) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine is CCNC(Cc1c(Br)c(C)nn1CC)C(OC)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine?
The InChIKey is YFESXSGNMPUADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrN3O/c1-8-18-12(15(21-7)16(4,5)6)10-13-14(17)11(3)19-20(13)9-2/h12,15,18H,8-10H2,1-7H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine has a molecular weight of 360.34 g/mol, XLogP of 3.56, 7 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)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 116724766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).