2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine

C14H24BrN3O — CID 114662602

IUPAC2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1C1CCCCC1Br
InChIInChI=1S/C14H24BrN3O/c1-17(2)8-9-18-14(13(19-3)10-16-18)11-6-4-5-7-12(11)15/h10-12H,4-9H2,1-3H3
InChIKeyQKRMPXUKNOQTBN-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.87
Rot. Bonds5

About 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine

2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114662602) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114662602
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cnn(CCN(C)C)c1C1CCCCC1Br
InChIInChI=1S/C14H24BrN3O/c1-17(2)8-9-18-14(13(19-3)10-16-18)11-6-4-5-7-12(11)15/h10-12H,4-9H2,1-3H3
InChIKeyQKRMPXUKNOQTBN-UHFFFAOYSA-N
XLogP2.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methylcyclopentan-1-amine
CID 114664710
2-[5-(3-ethylpiperidin-4-yl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114663107
4-bromo-5-(2-bromocyclohexyl)-1-propylpyrazole
CID 114662597
4-bromo-5-(2-bromocyclohexyl)-1-(2-methoxyethyl)pyrazole
CID 114662598
2-[5-(3-chloro-3-cyclopropylpropyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114665294
7-bicyclo[4.1.0]heptanyl-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanone
CID 115803154
2-[5-(2,3-dihydro-1H-indol-2-yl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114663394
N-ethyl-2-(4-methoxy-1-propylpyrazol-5-yl)cycloheptan-1-amine
CID 114662955
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]ethanamine
CID 114646809
2-[5-[amino(oxolan-2-yl)methyl]-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114654585
2-(5-chloro-4-cyclohexyloxypyrazol-1-yl)-N,N-dimethylethanamine
CID 117233230
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(4-methylcyclohexyl)methanol
CID 114636462

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine (CID 114662602) is 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is COc1cnn(CCN(C)C)c1C1CCCCC1Br.
What is the InChIKey of 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is QKRMPXUKNOQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-17(2)8-9-18-14(13(19-3)10-16-18)11-6-4-5-7-12(11)15/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 330.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromocyclohexyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114662602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).