2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

C7H2ClF3N4O2S — CID 82880390

IUPAC2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1c(C(F)(F)F)nn(-c2nccs2)c1Cl
InChIInChI=1S/C7H2ClF3N4O2S/c8-5-3(15(16)17)4(7(9,10)11)13-14(5)6-12-1-2-18-6/h1-2H
InChIKeyNYJZDMBMEUDFFX-UHFFFAOYSA-N
MW298.63 g/mol
LogP2.91
Rot. Bonds2

About 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole

2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (PubChem CID 82880390) has the molecular formula C7H2ClF3N4O2S and a molecular weight of 298.63 g/mol. Its IUPAC name is 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
PubChem CID82880390
Molecular FormulaC7H2ClF3N4O2S
Molecular Weight298.63 g/mol
Exact Mass297.95
IUPAC Name2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1c(C(F)(F)F)nn(-c2nccs2)c1Cl
InChIInChI=1S/C7H2ClF3N4O2S/c8-5-3(15(16)17)4(7(9,10)11)13-14(5)6-12-1-2-18-6/h1-2H
InChIKeyNYJZDMBMEUDFFX-UHFFFAOYSA-N
XLogP2.91
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.63
LogP ≤ 52.91
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-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The IUPAC name of 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole (CID 82880390) is 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is O=[N+]([O-])c1c(C(F)(F)F)nn(-c2nccs2)c1Cl.
What is the InChIKey of 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
The InChIKey is NYJZDMBMEUDFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF3N4O2S/c8-5-3(15(16)17)4(7(9,10)11)13-14(5)6-12-1-2-18-6/h1-2H.
What are the key properties of 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole?
2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole has a molecular weight of 298.63 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 82880390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).