1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H18F6N4O3 — CID 24959031

IUPAC1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H18F6N4O3/c1-15-14-22(35(34-15)20-8-4-2-6-18(20)24(26,27)28)37-21-9-5-3-7-19(21)33-23(36)32-16-10-12-17(13-11-16)38-25(29,30)31/h2-14H,1H3,(H2,32,33,36)
InChIKeyRYMQZNYHMIBMAJ-UHFFFAOYSA-N
MW536.43 g/mol
LogP7.53
Rot. Bonds6

About 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24959031) has the molecular formula C25H18F6N4O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24959031
Molecular FormulaC25H18F6N4O3
Molecular Weight536.43 g/mol
Exact Mass536.13
IUPAC Name1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H18F6N4O3/c1-15-14-22(35(34-15)20-8-4-2-6-18(20)24(26,27)28)37-21-9-5-3-7-19(21)33-23(36)32-16-10-12-17(13-11-16)38-25(29,30)31/h2-14H,1H3,(H2,32,33,36)
InChIKeyRYMQZNYHMIBMAJ-UHFFFAOYSA-N
XLogP7.53
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Cyclohexylphenyl)-3-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
CID 24743975
Gtpl-5804
CID 24958668
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24958669
1-(4-Tert-butylphenyl)-3-[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]urea
CID 24959029
1-[2-[2-(3-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959030
1-[2-[2-(4-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959398
1-[2-(5-Methyl-2-phenylpyrazol-3-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24959760
1-[2-[2-(2-Chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-cyclohexylphenyl)urea
CID 24959763
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxypyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960128
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 24960131
1-[2-[2-(2-Ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24960132
1-[2-[5-Methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24960493

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24959031) is 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is RYMQZNYHMIBMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3/c1-15-14-22(35(34-15)20-8-4-2-6-18(20)24(26,27)28)37-21-9-5-3-7-19(21)33-23(36)32-16-10-12-17(13-11-16)38-25(29,30)31/h2-14H,1H3,(H2,32,33,36).
What are the key properties of 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 536.43 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).