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

C28H28F3N5O3S — CID 67992576

IUPAC1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H28F3N5O3S/c1-2-19-8-10-20(11-9-19)26-18-23(35-36(26)24-12-14-25(15-13-24)40(32,38)39)7-4-16-33-27(37)34-22-6-3-5-21(17-22)28(29,30)31/h3,5-6,8-15,17-18H,2,4,7,16H2,1H3,(H2,32,38,39)(H2,33,34,37)
InChIKeyZZVOFILKSMNJGU-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.52
Rot. Bonds9

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

1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67992576) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67992576
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H28F3N5O3S/c1-2-19-8-10-20(11-9-19)26-18-23(35-36(26)24-12-14-25(15-13-24)40(32,38)39)7-4-16-33-27(37)34-22-6-3-5-21(17-22)28(29,30)31/h3,5-6,8-15,17-18H,2,4,7,16H2,1H3,(H2,32,38,39)(H2,33,34,37)
InChIKeyZZVOFILKSMNJGU-UHFFFAOYSA-N
XLogP5.52
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67992576) is 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1ccc(-c2cc(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZZVOFILKSMNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-2-19-8-10-20(11-9-19)26-18-23(35-36(26)24-12-14-25(15-13-24)40(32,38)39)7-4-16-33-27(37)34-22-6-3-5-21(17-22)28(29,30)31/h3,5-6,8-15,17-18H,2,4,7,16H2,1H3,(H2,32,38,39)(H2,33,34,37).
What are the key properties of 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 571.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-ethylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67992576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).