ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate

C14H13F3N4O2S — CID 2816409

IUPACethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-12(22)10-7-18-21-11(10)20-13(24)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,24)
InChIKeyHIPGYDLEVSWAOD-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.41
Rot. Bonds4

About ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate (PubChem CID 2816409) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate
PubChem CID2816409
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Nameethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-12(22)10-7-18-21-11(10)20-13(24)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,24)
InChIKeyHIPGYDLEVSWAOD-UHFFFAOYSA-N
XLogP3.41
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate (CID 2816409) is ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is HIPGYDLEVSWAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-2-23-12(22)10-7-18-21-11(10)20-13(24)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H3,18,19,20,21,24).
What are the key properties of ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(trifluoromethyl)phenyl]carbamothioylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2816409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).