1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine

C14H18BrN3 — CID 114069320

IUPAC1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine
SMILESCC(C)c1ccn(-c2ccc(C(C)N)c(Br)c2)n1
InChIInChI=1S/C14H18BrN3/c1-9(2)14-6-7-18(17-14)11-4-5-12(10(3)16)13(15)8-11/h4-10H,16H2,1-3H3
InChIKeyMVPFZZCZOSUDDX-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.78
Rot. Bonds3

About 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine

1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 114069320) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine
PubChem CID114069320
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine
SMILESCC(C)c1ccn(-c2ccc(C(C)N)c(Br)c2)n1
InChIInChI=1S/C14H18BrN3/c1-9(2)14-6-7-18(17-14)11-4-5-12(10(3)16)13(15)8-11/h4-10H,16H2,1-3H3
InChIKeyMVPFZZCZOSUDDX-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine (CID 114069320) is 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine is CC(C)c1ccn(-c2ccc(C(C)N)c(Br)c2)n1.
What is the InChIKey of 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is MVPFZZCZOSUDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-9(2)14-6-7-18(17-14)11-4-5-12(10(3)16)13(15)8-11/h4-10H,16H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine?
1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.78, 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-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 114069320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).