1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine

C14H18BrN3 — CID 63816760

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)cc2)c(C)c1Br
InChIInChI=1S/C14H18BrN3/c1-9(16)8-12-4-6-13(7-5-12)18-11(3)14(15)10(2)17-18/h4-7,9H,8,16H2,1-3H3
InChIKeySQFRXSHUBKFFMX-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.14
Rot. Bonds3

About 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine (PubChem CID 63816760) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine
PubChem CID63816760
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)cc2)c(C)c1Br
InChIInChI=1S/C14H18BrN3/c1-9(16)8-12-4-6-13(7-5-12)18-11(3)14(15)10(2)17-18/h4-7,9H,8,16H2,1-3H3
InChIKeySQFRXSHUBKFFMX-UHFFFAOYSA-N
XLogP3.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylphenyl]propan-2-amine
CID 63814999
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 62128723
(1R)-1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 63369059
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
CID 81165729
1-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanamine
CID 83127098
N-[1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62129242
(1R)-1-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanol
CID 83125276
[5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-pyridinyl]methanamine
CID 115487122
1-[4-(5-chloropyrazol-1-yl)phenyl]propan-2-amine
CID 117344026
1-[5-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865113
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
CID 107085891

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine (CID 63816760) is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine is Cc1nn(-c2ccc(CC(C)N)cc2)c(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine?
The InChIKey is SQFRXSHUBKFFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-9(16)8-12-4-6-13(7-5-12)18-11(3)14(15)10(2)17-18/h4-7,9H,8,16H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine?
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine has a molecular weight of 308.22 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 63816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).