3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine

C13H9BrN4O2S — CID 83205048

IUPAC3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine
SMILESNc1cn(-c2ccccc2[N+](=O)[O-])nc1-c1ccc(Br)s1
InChIInChI=1S/C13H9BrN4O2S/c14-12-6-5-11(21-12)13-8(15)7-17(16-13)9-3-1-2-4-10(9)18(19)20/h1-7H,15H2
InChIKeySOLZQLCFVXUJKR-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.85
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine

3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine (PubChem CID 83205048) has the molecular formula C13H9BrN4O2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine
PubChem CID83205048
Molecular FormulaC13H9BrN4O2S
Molecular Weight365.21 g/mol
Exact Mass363.96
IUPAC Name3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine
SMILESNc1cn(-c2ccccc2[N+](=O)[O-])nc1-c1ccc(Br)s1
InChIInChI=1S/C13H9BrN4O2S/c14-12-6-5-11(21-12)13-8(15)7-17(16-13)9-3-1-2-4-10(9)18(19)20/h1-7H,15H2
InChIKeySOLZQLCFVXUJKR-UHFFFAOYSA-N
XLogP3.85
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine (CID 83205048) is 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine is Nc1cn(-c2ccccc2[N+](=O)[O-])nc1-c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine?
The InChIKey is SOLZQLCFVXUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O2S/c14-12-6-5-11(21-12)13-8(15)7-17(16-13)9-3-1-2-4-10(9)18(19)20/h1-7H,15H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine?
3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine has a molecular weight of 365.21 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(2-nitrophenyl)pyrazol-4-amine is sourced from PubChem (CID 83205048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).