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

C27H25F3N4O3 — CID 24960493

IUPAC1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(C)C)n1
InChIInChI=1S/C27H25F3N4O3/c1-17(2)21-8-4-6-10-23(21)34-25(16-18(3)33-34)36-24-11-7-5-9-22(24)32-26(35)31-19-12-14-20(15-13-19)37-27(28,29)30/h4-17H,1-3H3,(H2,31,32,35)
InChIKeyLBLREKVURSMNNJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP7.64
Rot. Bonds7

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

1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24960493) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24960493
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(C)C)n1
InChIInChI=1S/C27H25F3N4O3/c1-17(2)21-8-4-6-10-23(21)34-25(16-18(3)33-34)36-24-11-7-5-9-22(24)32-26(35)31-19-12-14-20(15-13-19)37-27(28,29)30/h4-17H,1-3H3,(H2,31,32,35)
InChIKeyLBLREKVURSMNNJ-UHFFFAOYSA-N
XLogP7.64
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24960493) is 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(C)C)n1.
What is the InChIKey of 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LBLREKVURSMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-17(2)21-8-4-6-10-23(21)34-25(16-18(3)33-34)36-24-11-7-5-9-22(24)32-26(35)31-19-12-14-20(15-13-19)37-27(28,29)30/h4-17H,1-3H3,(H2,31,32,35).
What are the key properties of 1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[5-methyl-2-(2-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 510.52 g/mol, XLogP of 7.64, 7 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-propan-2-ylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24960493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).