4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

C15H10F3N3OS — CID 71727535

IUPAC4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)13-8-11(12-2-1-7-22-12)21(20-13)10-5-3-9(4-6-10)14(19)23/h1-8H,(H2,19,23)
InChIKeyQOMKEZLUCGAMMC-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.79
Rot. Bonds3

About 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide

4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (PubChem CID 71727535) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
PubChem CID71727535
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)13-8-11(12-2-1-7-22-12)21(20-13)10-5-3-9(4-6-10)14(19)23/h1-8H,(H2,19,23)
InChIKeyQOMKEZLUCGAMMC-UHFFFAOYSA-N
XLogP3.79
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-furyl)-3-methyl-1-phenyl-1H-pyrazole
CID 708752
5-(2-furyl)-1-(4-methoxy-phenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 22240519
Ethyl 3-(furan-2-yl)-1-(4-methylphenyl)pyrazole-5-carboxylate
CID 2366791
Methyl 4-[5-amino-3-(furan-2-yl)pyrazol-1-yl]benzoate
CID 162665882
3-(furan-2-yl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 812102
4-[3-Difluoromethyl-5-(5-methyl-furan-2-yl)-pyrazol-1-yl]-benzenesulfonamide
CID 10618038
3-(Furan-2-yl)-1-(4-propan-2-ylphenyl)pyrazol-5-amine
CID 162668421
4-[5-(Furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727430
4-(5-Furan-2-yl-3-trifluoromethylpyrazol-1-yl)-benzenesulfonamide
CID 22315512
1-(3,5-Bis(trifluoromethyl)phenyl)-3-(furan-2-yl)-1H-pyrazol-5-amine
CID 2742742
5-(Furan-2-yl)-3-[(sulfamoylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 118741312
1H-Pyrazole, 3-(2-furanyl)-1-phenyl-5-(trifluoromethyl)-
CID 11011312

Frequently Asked Questions

What is the IUPAC name of 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The IUPAC name of 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide (CID 71727535) is 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)cc1.
What is the InChIKey of 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
The InChIKey is QOMKEZLUCGAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)13-8-11(12-2-1-7-22-12)21(20-13)10-5-3-9(4-6-10)14(19)23/h1-8H,(H2,19,23).
What are the key properties of 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide?
4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide has a molecular weight of 337.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 71727535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).