S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate

C13H11F3N4O3S — CID 5060759

IUPACS-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ncccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-3-19-10(9(20(22)23)7(2)18-19)12(21)24-11-8(13(14,15)16)5-4-6-17-11/h4-6H,3H2,1-2H3
InChIKeyQIJNHMCBJXYGDX-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.47
Rot. Bonds4

About S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate

S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate (PubChem CID 5060759) has the molecular formula C13H11F3N4O3S and a molecular weight of 360.32 g/mol. Its IUPAC name is S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate.

Molecular Properties

Compound NameS-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
PubChem CID5060759
Molecular FormulaC13H11F3N4O3S
Molecular Weight360.32 g/mol
Exact Mass360.05
IUPAC NameS-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ncccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-3-19-10(9(20(22)23)7(2)18-19)12(21)24-11-8(13(14,15)16)5-4-6-17-11/h4-6H,3H2,1-2H3
InChIKeyQIJNHMCBJXYGDX-UHFFFAOYSA-N
XLogP3.47
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-(trifluoromethyl)phenyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate
CID 2745076
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbenzoic acid
CID 66013358
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 84598291
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide
CID 75516261
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
2-(2-methylprop-2-enylsulfanyl)-3-(trifluoromethyl)pyridine
CID 143644979
1-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-3-methyl-4-nitropyrazole-5-carboxamide
CID 86790322
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562097
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411

Frequently Asked Questions

What is the IUPAC name of S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The IUPAC name of S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate (CID 5060759) is S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate.
What is the SMILES notation for S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The canonical SMILES for S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate is CCn1nc(C)c([N+](=O)[O-])c1C(=O)Sc1ncccc1C(F)(F)F.
What is the InChIKey of S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
The InChIKey is QIJNHMCBJXYGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3S/c1-3-19-10(9(20(22)23)7(2)18-19)12(21)24-11-8(13(14,15)16)5-4-6-17-11/h4-6H,3H2,1-2H3.
What are the key properties of S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate?
S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate has a molecular weight of 360.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(trifluoromethyl)-2-pyridinyl] 1-ethyl-3-methyl-4-nitropyrazole-5-carbothioate is sourced from PubChem (CID 5060759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).