5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C8H9BrN6O2S — CID 80608639

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Cn2cc(Br)c([N+](=O)[O-])n2)s1
InChIInChI=1S/C8H9BrN6O2S/c1-2-10-8-12-11-6(18-8)4-14-3-5(9)7(13-14)15(16)17/h3H,2,4H2,1H3,(H,10,12)
InChIKeyAOUJUNZZAWOHSP-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.89
Rot. Bonds5

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80608639) has the molecular formula C8H9BrN6O2S and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID80608639
Molecular FormulaC8H9BrN6O2S
Molecular Weight333.17 g/mol
Exact Mass331.97
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Cn2cc(Br)c([N+](=O)[O-])n2)s1
InChIInChI=1S/C8H9BrN6O2S/c1-2-10-8-12-11-6(18-8)4-14-3-5(9)7(13-14)15(16)17/h3H,2,4H2,1H3,(H,10,12)
InChIKeyAOUJUNZZAWOHSP-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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 80608639) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(Cn2cc(Br)c([N+](=O)[O-])n2)s1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AOUJUNZZAWOHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O2S/c1-2-10-8-12-11-6(18-8)4-14-3-5(9)7(13-14)15(16)17/h3H,2,4H2,1H3,(H,10,12).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).