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

C22H18FN5O3S — CID 155805671

IUPAC1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea
SMILESNS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-16-6-8-17(9-7-16)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)18-10-12-19(13-11-18)32(24,30)31/h1-14H,(H2,24,30,31)(H2,26,27,29)
InChIKeyQBHGUUZZUZWKFY-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.97
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea (PubChem CID 155805671) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea
PubChem CID155805671
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea
SMILESNS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-16-6-8-17(9-7-16)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)18-10-12-19(13-11-18)32(24,30)31/h1-14H,(H2,24,30,31)(H2,26,27,29)
InChIKeyQBHGUUZZUZWKFY-UHFFFAOYSA-N
XLogP3.97
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
Btt-3033
CID 49841251
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-(5-Phenyl-3-{2-[3-(3-trifluoromethyl-phenyl)-ureido]-ethyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951275
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-phenyl-urea
CID 52951487
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 52951489
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 52951612
4-{5-Phenyl-3-[3-(3-trifluoromethyl-phenyl)-ureidomethyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951613
4-(5-Phenyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951735
4-(5-p-Tolyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951736
2-(5-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (12)
CID 86766211
2-(5-(4-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (16)
CID 86766215

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea (CID 155805671) is 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea is NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea?
The InChIKey is QBHGUUZZUZWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-16-6-8-17(9-7-16)26-22(29)27-20-14-25-28(21(20)15-4-2-1-3-5-15)18-10-12-19(13-11-18)32(24,30)31/h1-14H,(H2,24,30,31)(H2,26,27,29).
What are the key properties of 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea?
1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea has a molecular weight of 451.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea is sourced from PubChem (CID 155805671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).