1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol

C13H24BrN3O — CID 114664927

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol
SMILESCCCC(O)CCc1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H24BrN3O/c1-4-5-11(18)6-7-13-12(14)10-15-17(13)9-8-16(2)3/h10-11,18H,4-9H2,1-3H3
InChIKeyYGOAJTXFSNXTDG-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.30
Rot. Bonds8

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol (PubChem CID 114664927) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol
PubChem CID114664927
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol
SMILESCCCC(O)CCc1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H24BrN3O/c1-4-5-11(18)6-7-13-12(14)10-15-17(13)9-8-16(2)3/h10-11,18H,4-9H2,1-3H3
InChIKeyYGOAJTXFSNXTDG-UHFFFAOYSA-N
XLogP2.30
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxypentan-1-ol
CID 114645614
2-[4-bromo-5-(3-chloro-3-phenylpropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665332
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-3-ol
CID 114664967
N-[2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 114662828
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(diethylamino)propan-1-ol
CID 114644599
2-[4-bromo-5-(methylaminomethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114652050
N-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]propan-2-amine
CID 114652132
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 105127949
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-methylhexan-3-amine
CID 114664173

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol (CID 114664927) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol is CCCC(O)CCc1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol?
The InChIKey is YGOAJTXFSNXTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-4-5-11(18)6-7-13-12(14)10-15-17(13)9-8-16(2)3/h10-11,18H,4-9H2,1-3H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol has a molecular weight of 318.26 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-3-ol is sourced from PubChem (CID 114664927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).