4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine

C17H24BrN3 — CID 65428452

IUPAC4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine
SMILESCCCCCCCCc1[nH]nc(N)c1-c1ccccc1Br
InChIInChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-12-15-16(17(19)21-20-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H3,19,20,21)
InChIKeyHVNOIOLQUGRXIM-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.32
Rot. Bonds8

About 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine

4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine (PubChem CID 65428452) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine
PubChem CID65428452
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine
SMILESCCCCCCCCc1[nH]nc(N)c1-c1ccccc1Br
InChIInChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-12-15-16(17(19)21-20-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H3,19,20,21)
InChIKeyHVNOIOLQUGRXIM-UHFFFAOYSA-N
XLogP5.32
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine?
The IUPAC name of 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine (CID 65428452) is 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine is CCCCCCCCc1[nH]nc(N)c1-c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine?
The InChIKey is HVNOIOLQUGRXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-12-15-16(17(19)21-20-15)13-10-8-9-11-14(13)18/h8-11H,2-7,12H2,1H3,(H3,19,20,21).
What are the key properties of 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine?
4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine has a molecular weight of 350.30 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-5-octyl-1H-pyrazol-3-amine is sourced from PubChem (CID 65428452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).