1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine

C17H28BrN3 — CID 116661958

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1=CCCCC1)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C17H28BrN3/c1-4-10-19-15(11-14-8-6-5-7-9-14)12-16-17(18)13(2)20-21(16)3/h8,15,19H,4-7,9-12H2,1-3H3
InChIKeyHNGBRYAFHOZOAT-UHFFFAOYSA-N
MW354.34 g/mol
LogP4.29
Rot. Bonds7

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (PubChem CID 116661958) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
PubChem CID116661958
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1=CCCCC1)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C17H28BrN3/c1-4-10-19-15(11-14-8-6-5-7-9-14)12-16-17(18)13(2)20-21(16)3/h8,15,19H,4-7,9-12H2,1-3H3
InChIKeyHNGBRYAFHOZOAT-UHFFFAOYSA-N
XLogP4.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.29
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-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661823
1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116662032
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105160914
N-[1-(4-bromo-1-methylpyrazol-5-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 114660904
1-(cyclohexen-1-yl)-3-cyclopropyl-N-propylpropan-2-amine
CID 116662141
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)propan-2-ol
CID 116660265
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661822
1-(cyclohexen-1-yl)-5-methyl-N-propylhex-5-en-2-amine
CID 114475925
1-(cyclohexen-1-yl)-N-propylhept-6-en-2-amine
CID 116662062
1-(cyclohexen-1-yl)-3-(2-methoxyphenyl)-N-propylpropan-2-amine
CID 116662039
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 105000320

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (CID 116661958) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is CCCNC(CC1=CCCCC1)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The InChIKey is HNGBRYAFHOZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-4-10-19-15(11-14-8-6-5-7-9-14)12-16-17(18)13(2)20-21(16)3/h8,15,19H,4-7,9-12H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine has a molecular weight of 354.34 g/mol, XLogP of 4.29, 7 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-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 116661958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).