1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine

C13H15BrClN3 — CID 55130541

IUPAC1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccc(C(C)N)cc2Br)c(C)c1Cl
InChIInChI=1S/C13H15BrClN3/c1-7(16)10-4-5-12(11(14)6-10)18-9(3)13(15)8(2)17-18/h4-7H,16H2,1-3H3
InChIKeyHJRDIJKCZXJGJW-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.92
Rot. Bonds2

About 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine

1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 55130541) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
PubChem CID55130541
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccc(C(C)N)cc2Br)c(C)c1Cl
InChIInChI=1S/C13H15BrClN3/c1-7(16)10-4-5-12(11(14)6-10)18-9(3)13(15)8(2)17-18/h4-7H,16H2,1-3H3
InChIKeyHJRDIJKCZXJGJW-UHFFFAOYSA-N
XLogP3.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (CID 55130541) is 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is Cc1nn(-c2ccc(C(C)N)cc2Br)c(C)c1Cl.
What is the InChIKey of 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is HJRDIJKCZXJGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-7(16)10-4-5-12(11(14)6-10)18-9(3)13(15)8(2)17-18/h4-7H,16H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 328.64 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 55130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).