1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H25F3N4O3S — CID 52951614

IUPAC1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H25F3N4O3S/c1-22(2,3)20-13-17(29-30(20)18-8-10-19(11-9-18)34(4,32)33)14-27-21(31)28-16-7-5-6-15(12-16)23(24,25)26/h5-13H,14H2,1-4H3,(H2,27,28,31)
InChIKeyHNQVOJXAYMEWDC-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.91
Rot. Bonds5

About 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52951614) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52951614
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H25F3N4O3S/c1-22(2,3)20-13-17(29-30(20)18-8-10-19(11-9-18)34(4,32)33)14-27-21(31)28-16-7-5-6-15(12-16)23(24,25)26/h5-13H,14H2,1-4H3,(H2,27,28,31)
InChIKeyHNQVOJXAYMEWDC-UHFFFAOYSA-N
XLogP4.91
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
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
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-Adamantan-1-yl-3-[1-(4-methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-urea
CID 52951485
1-Cycloheptyl-3-[1-(4-methanesulfonyl-phenyl)-5-phenyl-1Hpyrazol-3-ylmethyl]-urea
CID 52951486
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
1-{3-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-yl]-propyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 52951734
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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52951614) is 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc(C(F)(F)F)c2)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HNQVOJXAYMEWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-22(2,3)20-13-17(29-30(20)18-8-10-19(11-9-18)34(4,32)33)14-27-21(31)28-16-7-5-6-15(12-16)23(24,25)26/h5-13H,14H2,1-4H3,(H2,27,28,31).
What are the key properties of 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 494.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).