1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

C21H15F3N4OS — CID 2811559

IUPAC1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)19-13-17(18-7-4-12-30-18)28(27-19)16-10-8-15(9-11-16)26-20(29)25-14-5-2-1-3-6-14/h1-13H,(H2,25,26,29)
InChIKeyUUAPTDFFGBZGBY-UHFFFAOYSA-N
MW428.44 g/mol
LogP6.26
Rot. Bonds4

About 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea

1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2811559) has the molecular formula C21H15F3N4OS and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2811559
Molecular FormulaC21H15F3N4OS
Molecular Weight428.44 g/mol
Exact Mass428.09
IUPAC Name1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H15F3N4OS/c22-21(23,24)19-13-17(18-7-4-12-30-18)28(27-19)16-10-8-15(9-11-16)26-20(29)25-14-5-2-1-3-6-14/h1-13H,(H2,25,26,29)
InChIKeyUUAPTDFFGBZGBY-UHFFFAOYSA-N
XLogP6.26
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate
CID 6369469
1-Phenyl-3-(trifluoromethyl)-5-(2-thienyl)-1H-pyrazole
CID 2804164
4-Methyl-2-(2-thienyl)-6-phenylpyrazolo[1,5-d]-[1,2,4]triazin-7(6h)-one
CID 12964792
4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 2811555
N-({4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}carbamoyl)thiophene-2-carboxamide
CID 1503253
N-({4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}carbamoyl)thiophene-2-carboxamide
CID 1508102
1-(3,5-Dimethylphenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2811557
1-(4-Fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
CID 2811558
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-thiophen-2-ylacetamide
CID 10202199
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 53729375
(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 57436879
1-[4-[Methyl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]phenyl]-3-phenylurea
CID 68650979

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2811559) is 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is UUAPTDFFGBZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4OS/c22-21(23,24)19-13-17(18-7-4-12-30-18)28(27-19)16-10-8-15(9-11-16)26-20(29)25-14-5-2-1-3-6-14/h1-13H,(H2,25,26,29).
What are the key properties of 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 428.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2811559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).