1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol

C15H24BrN3O — CID 114645545

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol
SMILESCN(C)CCn1ncc(Br)c1C(O)CC1=CCCCC1
InChIInChI=1S/C15H24BrN3O/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)10-12-6-4-3-5-7-12/h6,11,14,20H,3-5,7-10H2,1-2H3
InChIKeyIYPVMIROQIAKMK-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.13
Rot. Bonds6

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol (PubChem CID 114645545) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol
PubChem CID114645545
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol
SMILESCN(C)CCn1ncc(Br)c1C(O)CC1=CCCCC1
InChIInChI=1S/C15H24BrN3O/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)10-12-6-4-3-5-7-12/h6,11,14,20H,3-5,7-10H2,1-2H3
InChIKeyIYPVMIROQIAKMK-UHFFFAOYSA-N
XLogP3.13
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-bromophenyl)ethanol
CID 114642923
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-(diethylamino)propan-1-ol
CID 114644599
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147566
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methoxycyclopentyl)methanol
CID 114645500
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methoxycyclohexyl)methanol
CID 114645797
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 114660904
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol (CID 114645545) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol is CN(C)CCn1ncc(Br)c1C(O)CC1=CCCCC1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol?
The InChIKey is IYPVMIROQIAKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-18(2)8-9-19-15(13(16)11-17-19)14(20)10-12-6-4-3-5-7-12/h6,11,14,20H,3-5,7-10H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(cyclohexen-1-yl)ethanol has a molecular weight of 342.28 g/mol, XLogP of 3.13, 6 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]-2-(cyclohexen-1-yl)ethanol is sourced from PubChem (CID 114645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).