S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate

C13H10F3N3O3S — CID 2744204

IUPACS-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate
SMILESCc1nn(C)c(C(=O)Sc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O3S/c1-7-10(19(21)22)11(18(2)17-7)12(20)23-9-5-3-8(4-6-9)13(14,15)16/h3-6H,1-2H3
InChIKeyFWKLAJYZJHEAFR-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.59
Rot. Bonds3

About S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate

S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate (PubChem CID 2744204) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate
PubChem CID2744204
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC NameS-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate
SMILESCc1nn(C)c(C(=O)Sc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O3S/c1-7-10(19(21)22)11(18(2)17-7)12(20)23-9-5-3-8(4-6-9)13(14,15)16/h3-6H,1-2H3
InChIKeyFWKLAJYZJHEAFR-UHFFFAOYSA-N
XLogP3.59
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.59
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] 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate (CID 2744204) is S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate is Cc1nn(C)c(C(=O)Sc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
The InChIKey is FWKLAJYZJHEAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-7-10(19(21)22)11(18(2)17-7)12(20)23-9-5-3-8(4-6-9)13(14,15)16/h3-6H,1-2H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate?
S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate has a molecular weight of 345.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] 1,3-dimethyl-4-nitropyrazole-5-carbothioate is sourced from PubChem (CID 2744204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).