1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine

C13H15BrClN3 — CID 114061028

IUPAC1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)c(Br)c2)cc1Cl
InChIInChI=1S/C13H15BrClN3/c1-8(16)5-10-3-4-11(6-12(10)14)18-7-13(15)9(2)17-18/h3-4,6-8H,5,16H2,1-2H3
InChIKeyOWQZSWYEYXYNIK-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.49
Rot. Bonds3

About 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine

1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine (PubChem CID 114061028) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine
PubChem CID114061028
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)c(Br)c2)cc1Cl
InChIInChI=1S/C13H15BrClN3/c1-8(16)5-10-3-4-11(6-12(10)14)18-7-13(15)9(2)17-18/h3-4,6-8H,5,16H2,1-2H3
InChIKeyOWQZSWYEYXYNIK-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine (CID 114061028) is 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine is Cc1nn(-c2ccc(CC(C)N)c(Br)c2)cc1Cl.
What is the InChIKey of 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine?
The InChIKey is OWQZSWYEYXYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-8(16)5-10-3-4-11(6-12(10)14)18-7-13(15)9(2)17-18/h3-4,6-8H,5,16H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine?
1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine has a molecular weight of 328.64 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 114061028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).