2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole

C8H5F3N4O2S — CID 66780151

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole
SMILESCn1nc(C(F)(F)F)cc1-c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H5F3N4O2S/c1-14-4(2-5(13-14)8(9,10)11)7-12-3-6(18-7)15(16)17/h2-3H,1H3
InChIKeyZFDLSXXIRPUXOG-UHFFFAOYSA-N
MW278.22 g/mol
LogP2.47
Rot. Bonds2

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole (PubChem CID 66780151) has the molecular formula C8H5F3N4O2S and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole
PubChem CID66780151
Molecular FormulaC8H5F3N4O2S
Molecular Weight278.22 g/mol
Exact Mass278.01
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole
SMILESCn1nc(C(F)(F)F)cc1-c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H5F3N4O2S/c1-14-4(2-5(13-14)8(9,10)11)7-12-3-6(18-7)15(16)17/h2-3H,1H3
InChIKeyZFDLSXXIRPUXOG-UHFFFAOYSA-N
XLogP2.47
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole (CID 66780151) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole is Cn1nc(C(F)(F)F)cc1-c1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole?
The InChIKey is ZFDLSXXIRPUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2S/c1-14-4(2-5(13-14)8(9,10)11)7-12-3-6(18-7)15(16)17/h2-3H,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole has a molecular weight of 278.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 66780151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).