1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine

C16H28BrN3O — CID 107191035

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Br)cnn1CCOC)C1CCCCC1(C)C
InChIInChI=1S/C16H28BrN3O/c1-16(2)8-6-5-7-12(16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3
InChIKeyJPEXQHUWMSALCH-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine (PubChem CID 107191035) has the molecular formula C16H28BrN3O and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
PubChem CID107191035
Molecular FormulaC16H28BrN3O
Molecular Weight358.32 g/mol
Exact Mass357.14
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1c(Br)cnn1CCOC)C1CCCCC1(C)C
InChIInChI=1S/C16H28BrN3O/c1-16(2)8-6-5-7-12(16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3
InChIKeyJPEXQHUWMSALCH-UHFFFAOYSA-N
XLogP3.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107191465
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2-dimethylcyclohexyl)methyl]propan-1-amine
CID 107190949
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptyl-N-methylethanamine
CID 105042914
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylcyclopentyl)methanamine
CID 105043022
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydrazinylmethyl]-N,N-dimethylcyclopentan-1-amine
CID 105242499
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444831
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanol
CID 115835832
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydroxymethyl]cyclohexan-1-ol
CID 103451810
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(oxolan-2-yl)methyl]hydrazine
CID 105229175
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115835725
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine (CID 107191035) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine is CNC(c1c(Br)cnn1CCOC)C1CCCCC1(C)C.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
The InChIKey is JPEXQHUWMSALCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3O/c1-16(2)8-6-5-7-12(16)14(18-3)15-13(17)11-19-20(15)9-10-21-4/h11-12,14,18H,5-10H2,1-4H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine has a molecular weight of 358.32 g/mol, XLogP of 3.77, 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-methoxyethyl)pyrazol-5-yl]-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 107191035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).