1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol

C15H22BrN3OS — CID 105127925

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C(O)CCCc1cccs1
InChIInChI=1S/C15H22BrN3OS/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)7-3-5-12-6-4-10-21-12/h4,6,10-11,14,20H,3,5,7-9H2,1-2H3
InChIKeyAWFAPVPGGYSJTR-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.33
Rot. Bonds8

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

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol (PubChem CID 105127925) has the molecular formula C15H22BrN3OS and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol
PubChem CID105127925
Molecular FormulaC15H22BrN3OS
Molecular Weight372.33 g/mol
Exact Mass371.07
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C(O)CCCc1cccs1
InChIInChI=1S/C15H22BrN3OS/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)7-3-5-12-6-4-10-21-12/h4,6,10-11,14,20H,3,5,7-9H2,1-2H3
InChIKeyAWFAPVPGGYSJTR-UHFFFAOYSA-N
XLogP3.33
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-bromophenyl)ethanol
CID 114643468
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 105127949
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(diethylamino)propan-1-ol
CID 114644599
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-bromophenyl)ethanol
CID 114642923
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-iodophenyl)methanol
CID 115834987
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine
CID 114648417
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147566
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methylfuran-3-yl)methanol
CID 114645515

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol (CID 105127925) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol is CN(C)CCn1ncc(Br)c1C(O)CCCc1cccs1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol?
The InChIKey is AWFAPVPGGYSJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3OS/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)7-3-5-12-6-4-10-21-12/h4,6,10-11,14,20H,3,5,7-9H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol has a molecular weight of 372.33 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 105127925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).