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

C9H7BrF3N5O2S — CID 166237859

IUPAC5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)c(Br)s2)c1
InChIInChI=1S/C9H7BrF3N5O2S/c10-7-6(9(11,12)13)16-8(21-7)14-1-2-17-4-5(3-15-17)18(19)20/h3-4H,1-2H2,(H,14,16)
InChIKeyPUTIHPPFRUMSJF-UHFFFAOYSA-N
MW386.15 g/mol
LogP3.14
Rot. Bonds5

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

5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 166237859) has the molecular formula C9H7BrF3N5O2S and a molecular weight of 386.15 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID166237859
Molecular FormulaC9H7BrF3N5O2S
Molecular Weight386.15 g/mol
Exact Mass384.95
IUPAC Name5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)c(Br)s2)c1
InChIInChI=1S/C9H7BrF3N5O2S/c10-7-6(9(11,12)13)16-8(21-7)14-1-2-17-4-5(3-15-17)18(19)20/h3-4H,1-2H2,(H,14,16)
InChIKeyPUTIHPPFRUMSJF-UHFFFAOYSA-N
XLogP3.14
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 166237859) is 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)c(Br)s2)c1.
What is the InChIKey of 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is PUTIHPPFRUMSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3N5O2S/c10-7-6(9(11,12)13)16-8(21-7)14-1-2-17-4-5(3-15-17)18(19)20/h3-4H,1-2H2,(H,14,16).
What are the key properties of 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 386.15 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 166237859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).