1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine

C12H14BrN3O — CID 63311464

IUPAC1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3O/c13-10-4-1-2-5-11(10)17-9-3-7-16-8-6-12(14)15-16/h1-2,4-6,8H,3,7,9H2,(H2,14,15)
InChIKeyUKBRWMBJSPBWCP-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.70
Rot. Bonds5

About 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine

1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine (PubChem CID 63311464) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine
PubChem CID63311464
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOc2ccccc2Br)n1
InChIInChI=1S/C12H14BrN3O/c13-10-4-1-2-5-11(10)17-9-3-7-16-8-6-12(14)15-16/h1-2,4-6,8H,3,7,9H2,(H2,14,15)
InChIKeyUKBRWMBJSPBWCP-UHFFFAOYSA-N
XLogP2.70
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine (CID 63311464) is 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOc2ccccc2Br)n1.
What is the InChIKey of 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine?
The InChIKey is UKBRWMBJSPBWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-10-4-1-2-5-11(10)17-9-3-7-16-8-6-12(14)15-16/h1-2,4-6,8H,3,7,9H2,(H2,14,15).
What are the key properties of 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine?
1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine has a molecular weight of 296.17 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromophenoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 63311464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).