1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H20F3N5O4S — CID 155809127

IUPAC1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-36-19-9-5-15(6-10-19)22-21(14-29-32(22)18-7-11-20(12-8-18)37(28,34)35)31-23(33)30-17-4-2-3-16(13-17)24(25,26)27/h2-14H,1H3,(H2,28,34,35)(H2,30,31,33)
InChIKeyLFBPMRQLXJMBCV-UHFFFAOYSA-N
MW531.52 g/mol
LogP4.86
Rot. Bonds6

About 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 155809127) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID155809127
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-36-19-9-5-15(6-10-19)22-21(14-29-32(22)18-7-11-20(12-8-18)37(28,34)35)31-23(33)30-17-4-2-3-16(13-17)24(25,26)27/h2-14H,1H3,(H2,28,34,35)(H2,30,31,33)
InChIKeyLFBPMRQLXJMBCV-UHFFFAOYSA-N
XLogP4.86
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 54.86
H-Bond Donors ≤ 53
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-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethoxy-phenyl)-urea
CID 52951488
2-(5-(4-Methoxyphenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (17)
CID 86766216
N'-{[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}benzenesulfonohydrazide
CID 5342483
N-{5-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-2-sulfamoyl-benzyl}-acetamide
CID 44364630
4-[5-(4-Methoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 145975495
3-(4-Methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carbothioamide
CID 52916654
4-[3-(4-Methoxyphenyl)-4-(phenyliminomethyl)pyrazol-1-yl]benzenesulfonamide
CID 72198212
4-[3-(4-Methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]pyrazol-1-yl]benzenesulfonamide
CID 72198213
1-(2,4-Difluorophenyl)-3-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]urea
CID 172464080
4-[(2E)-2-[[3-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]methylidene]hydrazinyl]benzenesulfonamide
CID 177372366
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea
CID 155813704

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 155809127) is 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LFBPMRQLXJMBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c1-36-19-9-5-15(6-10-19)22-21(14-29-32(22)18-7-11-20(12-8-18)37(28,34)35)31-23(33)30-17-4-2-3-16(13-17)24(25,26)27/h2-14H,1H3,(H2,28,34,35)(H2,30,31,33).
What are the key properties of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 531.52 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155809127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).