1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H21F3N4O3S — CID 52951612

IUPAC1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-36(34,35)22-12-10-21(11-13-22)32-23(17-6-3-2-4-7-17)15-20(31-32)16-29-24(33)30-19-9-5-8-18(14-19)25(26,27)28/h2-15H,16H2,1H3,(H2,29,30,33)
InChIKeyOBYAQBHBZOVQED-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.28
Rot. Bonds6

About 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52951612) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52951612
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-36(34,35)22-12-10-21(11-13-22)32-23(17-6-3-2-4-7-17)15-20(31-32)16-29-24(33)30-19-9-5-8-18(14-19)25(26,27)28/h2-15H,16H2,1H3,(H2,29,30,33)
InChIKeyOBYAQBHBZOVQED-UHFFFAOYSA-N
XLogP5.28
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52951612) is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OBYAQBHBZOVQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-36(34,35)22-12-10-21(11-13-22)32-23(17-6-3-2-4-7-17)15-20(31-32)16-29-24(33)30-19-9-5-8-18(14-19)25(26,27)28/h2-15H,16H2,1H3,(H2,29,30,33).
What are the key properties of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 514.53 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52951612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).