1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol

C13H24BrN3O — CID 66037988

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
SMILESCc1nn(C)c(CC(C)(O)CNC(C)(C)C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-9-11(14)10(17(6)16-9)7-13(5,18)8-15-12(2,3)4/h15,18H,7-8H2,1-6H3
InChIKeyYUVCWOSPRATLPY-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.17
Rot. Bonds4

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol (PubChem CID 66037988) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
PubChem CID66037988
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
SMILESCc1nn(C)c(CC(C)(O)CNC(C)(C)C)c1Br
InChIInChI=1S/C13H24BrN3O/c1-9-11(14)10(17(6)16-9)7-13(5,18)8-15-12(2,3)4/h15,18H,7-8H2,1-6H3
InChIKeyYUVCWOSPRATLPY-UHFFFAOYSA-N
XLogP2.17
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol (CID 66037988) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol is Cc1nn(C)c(CC(C)(O)CNC(C)(C)C)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol?
The InChIKey is YUVCWOSPRATLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-9-11(14)10(17(6)16-9)7-13(5,18)8-15-12(2,3)4/h15,18H,7-8H2,1-6H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol has a molecular weight of 318.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 66037988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).