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

C24H20F3N5O5S — CID 155813725

IUPAC1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N5O5S/c1-36-18-8-2-15(3-9-18)22-21(14-29-32(22)17-6-12-20(13-7-17)38(28,34)35)31-23(33)30-16-4-10-19(11-5-16)37-24(25,26)27/h2-14H,1H3,(H2,28,34,35)(H2,30,31,33)
InChIKeyHXFBCIUMTBVJMU-UHFFFAOYSA-N
MW547.52 g/mol
LogP4.74
Rot. Bonds7

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

1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155813725) has the molecular formula C24H20F3N5O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155813725
Molecular FormulaC24H20F3N5O5S
Molecular Weight547.52 g/mol
Exact Mass547.11
IUPAC Name1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N5O5S/c1-36-18-8-2-15(3-9-18)22-21(14-29-32(22)17-6-12-20(13-7-17)38(28,34)35)31-23(33)30-16-4-10-19(11-5-16)37-24(25,26)27/h2-14H,1H3,(H2,28,34,35)(H2,30,31,33)
InChIKeyHXFBCIUMTBVJMU-UHFFFAOYSA-N
XLogP4.74
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155813725) is 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc(-c2c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is HXFBCIUMTBVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5S/c1-36-18-8-2-15(3-9-18)22-21(14-29-32(22)17-6-12-20(13-7-17)38(28,34)35)31-23(33)30-16-4-10-19(11-5-16)37-24(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-[4-(trifluoromethoxy)phenyl]urea?
1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 547.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155813725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).