1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H20F6N4O3 — CID 2742774

IUPAC1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H20F6N4O3/c1-15-3-8-19(13-16(15)2)36-23(14-22(35-36)17-4-9-20(10-5-17)38-25(27,28)29)34-24(37)33-18-6-11-21(12-7-18)39-26(30,31)32/h3-14H,1-2H3,(H2,33,34,37)
InChIKeyMPPMYWBESPFIFE-UHFFFAOYSA-N
MW550.46 g/mol
LogP7.60
Rot. Bonds6

About 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2742774) has the molecular formula C26H20F6N4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2742774
Molecular FormulaC26H20F6N4O3
Molecular Weight550.46 g/mol
Exact Mass550.14
IUPAC Name1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C
InChIInChI=1S/C26H20F6N4O3/c1-15-3-8-19(13-16(15)2)36-23(14-22(35-36)17-4-9-20(10-5-17)38-25(27,28)29)34-24(37)33-18-6-11-21(12-7-18)39-26(30,31)32/h3-14H,1-2H3,(H2,33,34,37)
InChIKeyMPPMYWBESPFIFE-UHFFFAOYSA-N
XLogP7.60
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.46
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-amine
CID 2742740
1-[1-Methyl-3-(trifluoromethyl)-4-(4-methoxyphenyl)-1H-pyrazole-5-yl]-3-(2,4-difluorophenyl)urea
CID 2810117
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[3-(4-Methoxy-2-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 70678491
1-[3-Tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-phenylurea
CID 10926585
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(3-methoxy-naphthalen-1-yl)-urea
CID 44335693
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-ethoxynaphthalen-1-yl)urea
CID 44361600
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea
CID 71456058
1-(5-phenyl-1H-pyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822414
1-(3-Cyclopentyl-1-phenylpyrazol-5-yl)-3-(4-methoxyphenyl)urea
CID 118715808
1-[3-(2,2-Difluorocyclopropyl)-1-phenylpyrazol-5-yl]-3-(4-methoxyphenyl)urea
CID 118715812
1-[1-Benzyl-3-(2,2-difluorocyclopropyl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
CID 118715839
1-[5-(4-Chlorophenyl)-2-(4-fluorophenyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742780

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2742774) is 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MPPMYWBESPFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O3/c1-15-3-8-19(13-16(15)2)36-23(14-22(35-36)17-4-9-20(10-5-17)38-25(27,28)29)34-24(37)33-18-6-11-21(12-7-18)39-26(30,31)32/h3-14H,1-2H3,(H2,33,34,37).
What are the key properties of 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 550.46 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2742774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).