4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine

C8H9BrN6O2S — CID 62193998

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H9BrN6O2S/c1-2-10-8-6(11-13-18-8)4-14-3-5(9)7(12-14)15(16)17/h3,10H,2,4H2,1H3
InChIKeyWINPAAYLOHSPKF-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.89
Rot. Bonds5

About 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine (PubChem CID 62193998) has the molecular formula C8H9BrN6O2S and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine
PubChem CID62193998
Molecular FormulaC8H9BrN6O2S
Molecular Weight333.17 g/mol
Exact Mass331.97
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1Cn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C8H9BrN6O2S/c1-2-10-8-6(11-13-18-8)4-14-3-5(9)7(12-14)15(16)17/h3,10H,2,4H2,1H3
InChIKeyWINPAAYLOHSPKF-UHFFFAOYSA-N
XLogP1.89
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine (CID 62193998) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine is CCNc1snnc1Cn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine?
The InChIKey is WINPAAYLOHSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O2S/c1-2-10-8-6(11-13-18-8)4-14-3-5(9)7(12-14)15(16)17/h3,10H,2,4H2,1H3.
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine has a molecular weight of 333.17 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 62193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).