2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol

C16H27BrN2O2 — CID 116756067

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol
SMILESCCOC1(C(O)Cc2c(Br)c(C)nn2C)CCCCCC1
InChIInChI=1S/C16H27BrN2O2/c1-4-21-16(9-7-5-6-8-10-16)14(20)11-13-15(17)12(2)18-19(13)3/h14,20H,4-11H2,1-3H3
InChIKeyAESSBDXKEQTOGJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.52
Rot. Bonds5

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol (PubChem CID 116756067) has the molecular formula C16H27BrN2O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol
PubChem CID116756067
Molecular FormulaC16H27BrN2O2
Molecular Weight359.31 g/mol
Exact Mass358.13
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol
SMILESCCOC1(C(O)Cc2c(Br)c(C)nn2C)CCCCCC1
InChIInChI=1S/C16H27BrN2O2/c1-4-21-16(9-7-5-6-8-10-16)14(20)11-13-15(17)12(2)18-19(13)3/h14,20H,4-11H2,1-3H3
InChIKeyAESSBDXKEQTOGJ-UHFFFAOYSA-N
XLogP3.52
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761546
1-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448231
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066422
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753008
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
1-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 103451661
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
1-(1-ethoxycycloheptyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107048191
1-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451929
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethyl]hydrazine
CID 105275656
2-(2-bromo-3-fluorophenyl)-1-(1-ethoxycycloheptyl)ethanol
CID 116756150
1-(1-ethoxycyclohexyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 116753691

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol (CID 116756067) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol is CCOC1(C(O)Cc2c(Br)c(C)nn2C)CCCCCC1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol?
The InChIKey is AESSBDXKEQTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2/c1-4-21-16(9-7-5-6-8-10-16)14(20)11-13-15(17)12(2)18-19(13)3/h14,20H,4-11H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol has a molecular weight of 359.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-ethoxycycloheptyl)ethanol is sourced from PubChem (CID 116756067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).