1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol

C16H25BrN2O — CID 116660165

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
SMILESCCc1nn(CC)c(CC(O)CC2=CCCCC2)c1Br
InChIInChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-12-8-6-5-7-9-12/h8,13,20H,3-7,9-11H2,1-2H3
InChIKeyKUYLZXQZSLZRFU-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.02
Rot. Bonds6

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol (PubChem CID 116660165) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
PubChem CID116660165
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
SMILESCCc1nn(CC)c(CC(O)CC2=CCCCC2)c1Br
InChIInChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-12-8-6-5-7-9-12/h8,13,20H,3-7,9-11H2,1-2H3
InChIKeyKUYLZXQZSLZRFU-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660265
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661823
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105109407
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
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1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105109515
3-(4-bromo-1,3-diethylpyrazol-5-yl)-1,1-diethoxypropan-2-ol
CID 79496348
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
CID 103986394
4-bromo-5-[(3-chlorocyclohepten-1-yl)methyl]-1,3-diethylpyrazole
CID 107383751
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-ethylthiophen-2-yl)ethanol
CID 115816341
1-(3-bromo-5-chlorophenyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)ethanol
CID 107947613
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol (CID 116660165) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol is CCc1nn(CC)c(CC(O)CC2=CCCCC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol?
The InChIKey is KUYLZXQZSLZRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-12-8-6-5-7-9-12/h8,13,20H,3-7,9-11H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol has a molecular weight of 341.29 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol is sourced from PubChem (CID 116660165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).