S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate

C14H12F3N3O3S — CID 2745076

IUPACS-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-3-19-12(11(20(22)23)8(2)18-19)13(21)24-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyXPJPJMUXTHPJMJ-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.07
Rot. Bonds4

About S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate

S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate (PubChem CID 2745076) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
PubChem CID2745076
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC NameS-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-3-19-12(11(20(22)23)8(2)18-19)13(21)24-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyXPJPJMUXTHPJMJ-UHFFFAOYSA-N
XLogP4.07
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.07
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate (CID 2745076) is S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate is CCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The InChIKey is XPJPJMUXTHPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-3-19-12(11(20(22)23)8(2)18-19)13(21)24-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate has a molecular weight of 359.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate is sourced from PubChem (CID 2745076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).