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

C12H22BrN3O — CID 113293848

IUPAC3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCCn1nc(C)c(Br)c1CNCC(C)(C)CO
InChIInChI=1S/C12H22BrN3O/c1-5-16-10(11(13)9(2)15-16)6-14-7-12(3,4)8-17/h14,17H,5-8H2,1-4H3
InChIKeyWJGSXIWFJBBBLA-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.08
Rot. Bonds6

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

3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 113293848) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
PubChem CID113293848
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
SMILESCCn1nc(C)c(Br)c1CNCC(C)(C)CO
InChIInChI=1S/C12H22BrN3O/c1-5-16-10(11(13)9(2)15-16)6-14-7-12(3,4)8-17/h14,17H,5-8H2,1-4H3
InChIKeyWJGSXIWFJBBBLA-UHFFFAOYSA-N
XLogP2.08
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186709
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
CID 66058089
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
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]-1-(thiolan-2-yl)methanamine
CID 80584498
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287461
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83139794

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol (CID 113293848) is 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol is CCn1nc(C)c(Br)c1CNCC(C)(C)CO.
What is the InChIKey of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is WJGSXIWFJBBBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-5-16-10(11(13)9(2)15-16)6-14-7-12(3,4)8-17/h14,17H,5-8H2,1-4H3.
What are the key properties of 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol?
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 304.23 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 113293848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).