2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine

C13H15BrClN3 — CID 82779632

IUPAC2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine
SMILESCn1cc(CC(C)(N)c2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C13H15BrClN3/c1-13(16,6-9-7-17-18(2)8-9)11-4-3-10(14)5-12(11)15/h3-5,7-8H,6,16H2,1-2H3
InChIKeyWCDKGXXFSOLTNG-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.25
Rot. Bonds3

About 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine

2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine (PubChem CID 82779632) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine
PubChem CID82779632
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine
SMILESCn1cc(CC(C)(N)c2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C13H15BrClN3/c1-13(16,6-9-7-17-18(2)8-9)11-4-3-10(14)5-12(11)15/h3-5,7-8H,6,16H2,1-2H3
InChIKeyWCDKGXXFSOLTNG-UHFFFAOYSA-N
XLogP3.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine?
The IUPAC name of 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine (CID 82779632) is 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine.
What is the SMILES notation for 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine?
The canonical SMILES for 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine is Cn1cc(CC(C)(N)c2ccc(Br)cc2Cl)cn1.
What is the InChIKey of 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine?
The InChIKey is WCDKGXXFSOLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-13(16,6-9-7-17-18(2)8-9)11-4-3-10(14)5-12(11)15/h3-5,7-8H,6,16H2,1-2H3.
What are the key properties of 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine?
2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-amine is sourced from PubChem (CID 82779632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).