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

C21H14F4N4OS — CID 2811558

IUPAC1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H14F4N4OS/c22-13-3-5-14(6-4-13)26-20(30)27-15-7-9-16(10-8-15)29-17(18-2-1-11-31-18)12-19(28-29)21(23,24)25/h1-12H,(H2,26,27,30)
InChIKeyIOIQJPDDPWFFRA-UHFFFAOYSA-N
MW446.43 g/mol
LogP6.40
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2811558) has the molecular formula C21H14F4N4OS and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2811558
Molecular FormulaC21H14F4N4OS
Molecular Weight446.43 g/mol
Exact Mass446.08
IUPAC Name1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIInChI=1S/C21H14F4N4OS/c22-13-3-5-14(6-4-13)26-20(30)27-15-7-9-16(10-8-15)29-17(18-2-1-11-31-18)12-19(28-29)21(23,24)25/h1-12H,(H2,26,27,30)
InChIKeyIOIQJPDDPWFFRA-UHFFFAOYSA-N
XLogP6.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2811558) is 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is IOIQJPDDPWFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4OS/c22-13-3-5-14(6-4-13)26-20(30)27-15-7-9-16(10-8-15)29-17(18-2-1-11-31-18)12-19(28-29)21(23,24)25/h1-12H,(H2,26,27,30).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 446.43 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).