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

C25H21F3N4O4S — CID 52951488

IUPAC1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O4S/c1-37(34,35)22-13-9-20(10-14-22)32-23(17-5-3-2-4-6-17)15-19(31-32)16-29-24(33)30-18-7-11-21(12-8-18)36-25(26,27)28/h2-15H,16H2,1H3,(H2,29,30,33)
InChIKeyIAJSBABEUHDARJ-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.16
Rot. Bonds7

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

1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 52951488) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID52951488
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21F3N4O4S/c1-37(34,35)22-13-9-20(10-14-22)32-23(17-5-3-2-4-6-17)15-19(31-32)16-29-24(33)30-18-7-11-21(12-8-18)36-25(26,27)28/h2-15H,16H2,1H3,(H2,29,30,33)
InChIKeyIAJSBABEUHDARJ-UHFFFAOYSA-N
XLogP5.16
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Phenyl-3-{3-[3-(4-trifluoromethoxy-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951991
1-[5-(4-Methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 155809127
1-[5-(4-Methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155813725
1-(4-Methoxyphenyl)-3-(difluoromethyl)-5-[4-(methylsulfonyl)phenyl]-1H-pyrazole
CID 9907773
N-[({2-[4-(3,5-Dimethyl-4-phenyl-1H-pyrazol-1-yl)phenyl]ethyl}amino)carbonyl]-4-[(trifluoromethyl)oxy]benzenesulfonamide
CID 10289728
1-(4-Methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
CID 19041344
3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-4-phenylpyrazole
CID 19041418
N-(2-{4-[1-[4-(methylsulfinyl)phenyl]-3-(trifluoromethyl)-1-H-pyrazol-5-yl]phenoxy}ethyl)urea
CID 21091046
2-[4-[2-(4-Methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]ethylurea
CID 21091047
N-(2-{4-[1-[4-(methylthio)phenyl]-3-(tri-fluoromethyl)-1-H-pyrazol-5-yl]phenoxy}ethyl)urea
CID 21091048
2-[4-[5-(Difluoromethyl)-2-(4-methylsulfanylphenyl)pyrazol-3-yl]phenoxy]ethylurea
CID 21091078
5-(4-Methylsulfonylphenyl)-1-(4-phenoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 22909678

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 52951488) is 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IAJSBABEUHDARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-37(34,35)22-13-9-20(10-14-22)32-23(17-5-3-2-4-6-17)15-19(31-32)16-29-24(33)30-18-7-11-21(12-8-18)36-25(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-[4-(trifluoromethoxy)phenyl]urea?
1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 530.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 52951488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).